diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0352ad5374..a291bea9cc 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -108,6 +108,10 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pe/mol/tally ` * :doc:`pe/tally ` * :doc:`plasticity/atom ` + * :doc:`pod/atom ` + * :doc:`podd/atom ` + * :doc:`pod/ldd ` + * :doc:`pod/gdd ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7b620deed7..95f5a500e2 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -272,6 +272,10 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pe/mol/tally ` - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism * :doc:`pe/tally ` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom +* :doc:`pod/atom ` - POD descriptors for each atom +* :doc:`podd/atom ` - derivative of POD descriptors for each atom +* :doc:`pod/ldd ` - local POD descriptors and their derivatives +* :doc:`pod/gdd ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst new file mode 100644 index 0000000000..25570f194b --- /dev/null +++ b/doc/src/compute_pod_atom.rst @@ -0,0 +1,127 @@ +.. index:: compute pod/atom +.. index:: compute podd/atom +.. index:: compute pod/ldd +.. index:: compute pod/gdd + +compute pod/atom command +======================== + +compute podd/atom command +========================= + +compute pod/ldd command +======================= + +compute pod/gdd command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID pod/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID podd/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/ldd param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/gdd param.pod projection_matrix.pod centroids.pod + +* ID, group-ID are documented in :doc:`compute ` command +* pod/atom = style name of this compute command +* param.pod = the parameter file specifies parameters of the POD descriptors +* projection_matrix.pod = the projection matrix file +* centroids.pod = the centroid file + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute d all pod/atom Ta_param.pod + compute dd all podd/atom Ta_param.pod + compute ldd all pod/ldd Ta_param.pod + compute gdd all podd/gdd Ta_param.pod + compute d all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute gdd all podd/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + +Description +""""""""""" + +Define a computation that calculates a set of quantities related to the +POD descriptors of the atoms in a group. These computes are used +primarily for calculating the dependence of energy and force components +on the linear coefficients in the :doc:`pod pair_style +`, which is useful when training a POD potential to match +target data. POD descriptors of an atom are characterized by the +radial and angular distribution of neighbor atoms. The detailed +mathematical definition is given in the papers by :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. + +Compute *pod/atom* calculates the per-atom POD descriptors. + +Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. + +Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. + +Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. + +Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. + +---------- + +Output info +""""""""""" + +Compute *pod/atom* produces an 2D array of size :math:`N \times M`, where :math:`N` is the number of atoms +and :math:`M` is the number of descriptors. Each column corresponds to a particular POD descriptor. + +Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column +corresponds to a particular derivative of a POD descriptor. + +Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. +The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives +of the per-atom descriptors with respect to atom positions. + +Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. +The first row contains the global descriptors, and the last 3N rows contain the derivatives +of the global descriptors with respect to atom positions. + +Restrictions +"""""""""""" + +These computes are part of the ML-POD package. They are only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fitpod `, +:doc:`pair_style pod ` + + +Default +""""""" + +none + +---------- + +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 28afb990ff..b2656743fb 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -8,11 +8,14 @@ Syntax .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential +* Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential +* Ta_projection_matrix.pod (optional) = an input file that specifies a projection matrix for dimensionlity reduction via principal component analysis +* Ta_centroids.pod (optional) = an input file that specifies centroids of clusters computed using k-means algorithm Examples """""""" @@ -20,20 +23,23 @@ Examples .. code-block:: LAMMPS fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Description """"""""""" .. versionadded:: 22Dec2022 Fit a machine-learning interatomic potential (ML-IAP) based on proper -orthogonal descriptors (POD). Two input files are required for this -command. The first input file describes a POD potential parameter -settings, while the second input file specifies the DFT data used for -the fitting procedure. +orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) ` for details. +The fitted POD potential can be used to run MD simulations via :doc:`pair_style pod `. -The table below has one-line descriptions of all the keywords that can -be used in the first input file (i.e. ``Ta_param.pod`` in the example -above): +Two input files are required for this command. The first input file describes a POD potential parameter +settings, while the second input file specifies the DFT data used for +the fitting procedure. All keywords except *species* have default values. If a keyword is not +set in the input file, its default value is used. The table below has one-line descriptions of all the keywords that can +be used in the first input file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 @@ -52,7 +58,7 @@ above): - INT - three integer constants specify boundary conditions * - rin - - 1.0 + - 0.5 - REAL - a real number specifies the inner cut-off radius * - rcut @@ -60,47 +66,74 @@ above): - REAL - a real number specifies the outer cut-off radius * - bessel_polynomial_degree - - 3 + - 4 - INT - the maximum degree of Bessel polynomials * - inverse_polynomial_degree - - 6 + - 8 - INT - the maximum degree of inverse radial basis functions + * - number_of_environment_clusters + - 1 + - INT + - the number of clusters for environment-adaptive potentials + * - number_of_principal_components + - 2 + - INT + - the number of principal components for dimensionality reduction * - onebody - 1 - BOOL - turns on/off one-body potential * - twobody_number_radial_basis_functions - - 6 + - 8 - INT - number of radial basis functions for two-body potential * - threebody_number_radial_basis_functions - - 5 + - 6 - INT - number of radial basis functions for three-body potential - * - threebody_number_angular_basis_functions + * - threebody_angular_degree - 5 - INT - - number of angular basis functions for three-body potential - * - fourbody_snap_twojmax + - angular degree for three-body potential + * - fourbody_number_radial_basis_functions + - 4 + - INT + - number of radial basis functions for four-body potential + * - fourbody_angular_degree + - 3 + - INT + - angular degree for four-body potential + * - fivebody_number_radial_basis_functions - 0 - INT - - band limit for SNAP bispectrum components (0,2,4,6,8... allowed) - * - fourbody_snap_chemflag + - number of radial basis functions for five-body potential + * - fivebody_angular_degree - 0 - - BOOL - - turns on/off the explicit multi-element variant of the SNAP bispectrum components - * - quadratic_pod_potential + - INT + - angular degree for five-body potential + * - sixbody_number_radial_basis_functions - 0 - - BOOL - - turns on/off quadratic POD potential + - INT + - number of radial basis functions for six-body potential + * - sixbody_angular_degree + - 0 + - INT + - angular degree for six-body potential + * - sevenbody_number_radial_basis_functions + - 0 + - INT + - number of radial basis functions for seven-body potential + * - sevenbody_angular_degree + - 0 + - INT + - angular degree for seven-body potential -All keywords except *species* have default values. If a keyword is not -set in the input file, its default value is used. The next table -describes all keywords that can be used in the second input file +Note that both the number of radial basis functions and angular degree must decrease as the body order increases. The next table describes all keywords that can be used in the second input file (i.e. ``Ta_data.pod`` in the example above): + .. list-table:: :header-rows: 1 :widths: auto @@ -125,6 +158,10 @@ describes all keywords that can be used in the second input file - "" - STRING - specifies the path to test data files in double quotes + * - path_to_environment_configuration_set + - "" + - STRING + - specifies the path to environment configuration files in double quotes * - fraction_training_data_set - 1.0 - REAL @@ -133,6 +170,14 @@ describes all keywords that can be used in the second input file - 0 - BOOL - turns on/off randomization of the training set + * - fraction_test_data_set + - 1.0 + - REAL + - a real number (<= 1.0) specifies the fraction of the test set used to validate POD + * - randomize_test_data_set + - 0 + - BOOL + - turns on/off randomization of the test set * - fitting_weight_energy - 100.0 - REAL @@ -161,6 +206,10 @@ describes all keywords that can be used in the second input file - 8 - INT - number of digits after the decimal points for numbers in the coefficient file + * - group_weights + - global + - STRING + - ``table`` uses group weights defined for each group named by filename All keywords except *path_to_training_data_set* have default values. If a keyword is not set in the input file, its default value is used. After @@ -171,15 +220,46 @@ successful training, a number of output files are produced, if enabled: * ``_test_errors.pod`` reports errors for the test data set * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential +* ``_projection_matrix.pod`` contains the projection matrix from the principal component analysis +* ``_centroids.pod`` contains the centroids of the atom clusters After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` -are the two files needed to use the POD potential in LAMMPS. See -:doc:`pair_style pod ` for using the POD potential. Examples +are the two files needed to use the POD potential in LAMMPS. +If the number of environment clusters is greater than 1, then +``_projection_matrix.pod`` and ``_centroids.pod`` are also needed. +See :doc:`pair_style pod ` for using the POD potential. Examples about training and using POD potentials are found in the directory -lammps/examples/PACKAGES/pod. +lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. -Parameterized Potential Energy Surface -"""""""""""""""""""""""""""""""""""""" +Loss Function Group Weights +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The ``group_weights`` keyword in the ``data.pod`` file is responsible for weighting certain groups +of configurations in the loss function. For example: + +.. code-block:: LAMMPS + + group_weights table + Displaced_A15 100.0 1.0 + Displaced_BCC 100.0 1.0 + Displaced_FCC 100.0 1.0 + Elastic_BCC 100.0 1.0 + Elastic_FCC 100.0 1.0 + GSF_110 100.0 1.0 + GSF_112 100.0 1.0 + Liquid 100.0 1.0 + Surface 100.0 1.0 + Volume_A15 100.0 1.0 + Volume_BCC 100.0 1.0 + Volume_FCC 100.0 1.0 + +This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the +``Ta`` example. The groups are named by their respecive filename. If certain groups are left out of +this table, then the globally defined weights from the ``fitting_weight_energy`` and +``fitting_weight_force`` keywords will be used. + +POD Potential +""""""""""""" We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` @@ -187,495 +267,35 @@ position vector and type of an atom *n* in the system, respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, -Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface -(PES) of the system can be expressed as a many-body expansion of the -form +Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the +POD potential is expressed as :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N E_i(\boldsymbol R_i, \boldsymbol Z_i)`, where .. math:: - E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\ - & + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots + E_i(\boldsymbol R_i, \boldsymbol Z_i) \ = \ \sum_{m=1}^M c_m \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i) -where :math:`V^{(1)}` is the one-body potential often used for -representing external field or energy of isolated elements, and the -higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric, -uniquely defined, and zero if two or more indices take identical values. -The superscript on each potential denotes its body order. Each *q*-body -potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which -are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu` -is a collection of all potential parameters :math:`\boldsymbol -\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol -\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of -hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and -outer cut-off radius :math:`r_{\rm cut}`. -Interatomic potentials rely on parameters to learn relationship between -atomic environments and interactions. Since interatomic potentials are -approximations by nature, their parameters need to be set to some -reference values or fitted against data by necessity. Typically, -potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`, -to minimize a certain loss function of the predicted quantities and -data. Since the fitted potential depends on the data set used to fit it, -different data sets will yield different optimal parameters and thus -different fitted potentials. When fitting the same functional form on -*Q* different data sets, we would obtain *Q* different optimized -potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta, -\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many -different sets of optimized parameters for empirical interatomic -potentials. - -Instead of optimizing the potential parameters, inspired by the reduced -basis method :ref:`(Grepl) ` for parameterized partial -differential equations, we view the parameterized PES as a parametric -manifold of potential energies - -.. math:: - - \mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \} - -where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which -:math:`\boldsymbol \mu` resides. The parametric manifold -:math:`\mathcal{M}` contains potential energy surfaces for all values of -:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the -parametric manifold yields a much richer and more transferable atomic -representation than any particular individual PES :math:`E(\boldsymbol -R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`. - -We propose specific forms of the parameterized potentials for one-body, -two-body, and three-body interactions. We apply the Karhunen-Loeve -expansion to snapshots of the parameterized potentials to obtain sets of -orthogonal basis functions. These basis functions are aggregated -according to the chemical elements of atoms, thus leading to -multi-element proper orthogonal descriptors. - -Proper Orthogonal Descriptors -""""""""""""""""""""""""""""" - -Proper orthogonal descriptors are finger prints characterizing the -radial and angular distribution of a system of atoms. The detailed -mathematical definition is given in the paper by Nguyen and Rohskopf -:ref:`(Nguyen) `. - -The descriptors for the one-body interaction are used to capture energy -of isolated elements and defined as follows - -.. math:: - - D_{ip}^{(1)} = \left\{ - \begin{array}{ll} - 1, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body -descriptors per atom is equal to the number of elements. The one-body -descriptors are independent of atom positions, but dependent on atom -types. The one-body descriptors are active only when the keyword -*onebody* is set to 1. - -We adopt the usual assumption that the direct interaction between two -atoms vanishes smoothly when their distance is greater than the outer -cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two -atoms can not get closer than the inner cutoff distance :math:`r_{\rm -in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in}, -r_{\rm cut})`, we introduce the following parameterized radial functions - -.. math:: - - \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} , - -where the scaled distance function :math:`x` is defined below to enrich the two-body manifold - -.. math:: - - x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} . - -We introduce the following function as a convex combination of the two functions - -.. math:: - - \psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) . - -We see that :math:`\psi` is a function of distance :math:`r`, cut-off -distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters -:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow -the function :math:`\psi` to characterize a diverse spectrum of two-body -interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm -cut})`. - -Next, we introduce the following parameterized potential - -.. math:: - - W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) - -where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} = -\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and -:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm -c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the -smooth vanishing of the potential and its derivative for :math:`r_{ij} -\ge r_{\rm cut}`: - -.. math:: - - f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right) - -Based on the parameterized potential, we form a set of snapshots as -follows. We assume that we are given :math:`N_{\rm s}` parameter tuples -:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We -introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm -cut})`: - -.. math:: - - \xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} . - -To ensure adequate sampling of the PES for different parameters, we -choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol -\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1 -\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1, -N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where -:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for -:math:`\alpha` and :math:`\gamma`, respectively. We next choose -:math:`N_\beta` different values of :math:`\beta` in the interval -:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and -:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either -0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s} -= N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta, -N_\gamma` can be chosen conservatively large, we find that -:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most -problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to -*bessel_polynomial_degree* and *inverse_polynomial_degree*, -respectively. - -We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal -basis set which is known to be optimal for representation of the -snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body -orthogonal basis functions are computed as follows - -.. math:: - - U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times -N_{\rm s}}` consists of eigenvectors of the eigenvalue problem - -.. math:: - - \boldsymbol C \boldsymbol a = \lambda \boldsymbol a - -with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by - -.. math:: - - C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s} - -Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm -s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge -\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is -pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to -the rapid convergence of the KL expansion, only a small number of -orthogonal basis functions is needed to obtain accurate -approximation. The value of :math:`N_{\rm 2b}` corresponds to -*twobody_number_radial_basis_functions*. - -The two-body proper orthogonal descriptors at each atom *i* are computed -by summing the orthogonal basis functions over the neighbors of atom *i* -and numerating on the atom types as follows - -.. math:: - - D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm -e}`. Here :math:`l(p,q)` is a symmetric index mapping such that - -.. math:: - - l(p,q) = \left\{ - \begin{array}{ll} - q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\ - p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p . - \end{array} - \right. - -The number of two-body descriptors per atom is thus :math:`N_{\rm 2b} -N_{\rm e}(N_{\rm e}+1)/2`. - -It is important to note that the orthogonal basis functions do not -depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the -cost of evaluating the basis functions and their derivatives with -respect to :math:`r_{ij}` is independent of the number of elements -:math:`N_{\rm e}`. Consequently, even though the two-body proper -orthogonal descriptors depend on :math:`\boldsymbol Z`, their -computational complexity is independent of :math:`N_{\rm e}`. - -In order to provide proper orthogonal descriptors for three-body -interactions, we need to introduce a three-body parameterized -potential. In particular, the three-body potential is defined as a -product of radial and angular functions as follows - -.. math:: - - W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\ - \psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\ - \cos (\sigma \theta_{ijk} + \zeta) - -where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the -equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta, -\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an -angular fingerprint of the atomic environment through the bond angles -:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and -:math:`k`. Compared to the two-body potential, the three-body potential -has two extra parameters :math:`(\sigma, \zeta)` associated with the -angular component. - -Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We -assume that we are given :math:`L_{\rm r}` parameter tuples -:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We -introduce the following set of snapshots on :math:`(r_{\min}, -r_{\max})`: - -.. math:: - - \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} . - -We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to -obtain orthogonal basis functions as follows - -.. math:: - - U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists -of eigenvectors of the eigenvalue problem. For the parameterized angular function, -we consider angular basis functions - -.. math:: - - U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a}, - -where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal -basis functions for the parameterized potential are computed as follows - -.. math:: - - U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}), - -for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body -orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and -independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to -*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to -*threebody_number_angular_basis_functions*. - -The three-body proper orthogonal descriptors at each atom *i* -are obtained by summing over the neighbors *j* and *k* of atom *i* as - -.. math:: - - D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`, -where - -.. math:: - - \ell(p,q,s) = \left\{ - \begin{array}{ll} - s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\ - q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q . - \end{array} - \right. - -The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`. -While the number of three-body PODs is cubic function of the number of elements, -the computational complexity of the three-body PODs is independent of the number of elements. - -Four-Body SNAP Descriptors -"""""""""""""""""""""""""" - -In addition to the proper orthogonal descriptors described above, we also employ -the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components -to characterize the local neighborhood of each atom in a very general way. The mathematical definition -of the bispectrum calculation and its derivatives w.r.t. atom positions is described in -:doc:`compute snap `. In SNAP, the -total energy is decomposed into a sum over atom energies. The energy of -atom *i* is expressed as a weighted sum over bispectrum components. - -.. math:: - - E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)} - - -where the SNAP descriptors are related to the bispectrum components by - -.. math:: - - D^{(4)}_{ikp} = \left\{ - \begin{array}{ll} - \displaystyle B_{ik}, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of -bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}` -and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0 -then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -The bispectrum calculation is described in more detail in :doc:`compute sna/atom `. - -Linear Proper Orthogonal Descriptor Potentials -"""""""""""""""""""""""""""""""""""""""""""""" - -The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies -in the following expansion - -.. math:: - - E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta), - -where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors, -respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion -coefficients. In a more compact notation that implies summation over descriptor indices -the atomic energies can be written as - -.. math:: - - E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im} - -where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`, -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and -:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are -the number of two-body, three-body, and four-body descriptors, respectively. - -The potential energy is then obtained by summing local atomic energies :math:`E_i` -for all atoms :math:`i` in the system - -.. math:: - - E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta) - -Because the descriptors are one-body, two-body, and three-body terms, -the resulting POD potential is a three-body PES. We can express the potential -energy as a linear combination of the global descriptors as follows - -.. math:: - - E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m} - -where the global descriptors are given by - -.. math:: - - d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta) - -Hence, we obtain the atomic forces as - -.. math:: - - \boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)} - -where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body -three-body, and four-body global descriptors with respect to atom positions, respectively. -Note that since the first-body global descriptors are constant, their derivatives are zero. - -Quadratic Proper Orthogonal Descriptor Potentials -""""""""""""""""""""""""""""""""""""""""""""""""" - -We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`, -and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`, -with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being -the number of descriptors per atom for the two-body PODs and three-body PODs, -respectively. We employ them to define a new set of atomic descriptors as follows - -.. math:: - - D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right) - -for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. -The new descriptors are four-body because they involve central atom :math:`i` together -with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to - -.. math:: - - N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 . - -The new global descriptors are calculated as - -.. math:: - - d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m, - -for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient -of the new global descriptors with respect to atom positions is calculated as - -.. math:: - - \nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} . - -The quadratic POD potential is defined as a linear combination of the -original and new global descriptors as follows - -.. math:: - - E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} . - -It thus follows that - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} , - -which is simplified to - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)} - -where - -.. math:: - - b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\ - b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} . - -The quadratic POD potential results in the following atomic forces - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} . - -It can be shown that - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} . - -The calculation of the atomic forces for the quadratic POD potential -only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible. -As a result, the quadratic POD potential does not increase the computational complexity. +Here :math:`c_m` are trainable coefficients and :math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` +are per-atom POD descriptors. Summing the per-atom descriptors over :math:`i` yields the +global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = \sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. +It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{m=1}^M c_m d_m(\boldsymbol R, \boldsymbol Z)`. +The per-atom POD descriptors include one, two, three, four, five, six, and seven-body +descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors +also depend on the number of environment clusters speciefied in the first input file. +Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. Training """""""" -POD potentials are trained using the least-squares regression against +POD potential is trained using the least-squares regression against density functional theory (DFT) data. Let :math:`J` be the number of training configurations, with :math:`N_j` being the number of atoms in -the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and +the j-th configuration. The training configurations are extracted from +the extended XYZ files located in a directory (i.e., path_to_training_data_set +in the second input file). Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and forces for :math:`J` configurations. Next, we calculate the global descriptors and their derivatives for all training configurations. Let @@ -694,7 +314,7 @@ found by solving the following least-squares problem .. math:: - {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, + {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, where :math:`w_E` and :math:`w_F` are weights for the energy (*fitting_weight_energy*) and force (*fitting_weight_force*), @@ -704,18 +324,25 @@ E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of :math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` from top to bottom. -The training procedure is the same for both the linear and quadratic POD -potentials. However, since the quadratic POD potential has a -significantly larger number of the global descriptors, it is more -expensive to train the linear POD potential. This is because the -training of the quadratic POD potential still requires us to calculate -and store the quadratic global descriptors and their -gradient. Furthermore, the quadratic POD potential may require more -training data in order to prevent over-fitting. In order to reduce the -computational cost of fitting the quadratic POD potential and avoid -over-fitting, we can use subsets of two-body and three-body PODs for -constructing the new descriptors. +Validation +"""""""""" +POD potential can be validated on a test dataset in a directory specified +by setting path_to_test_data_set in the second input file. It is possible to +validate the POD potential after the training is complete. This is done by +providing the coefficient file as an input to :doc:`fitpod `, +for example, + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + +However, if the number of clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Restrictions """""""""""" @@ -727,7 +354,11 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`pair_style pod ` +:doc:`pair_style pod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -736,10 +367,20 @@ The keyword defaults are also given in the description of the input files. ---------- -.. _Grepl20072: - -**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007). - .. _Nguyen20222: -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index cb4edcb9e9..a853347fd9 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -3,6 +3,8 @@ pair_style pod command ======================== +Accelerator Variants: *pod/kk* + Syntax """""" @@ -16,7 +18,7 @@ Examples .. code-block:: LAMMPS pair_style pod - pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Description """"""""""" @@ -24,12 +26,18 @@ Description .. versionadded:: 22Dec2022 Pair style *pod* defines the proper orthogonal descriptor (POD) -potential :ref:`(Nguyen) `. The mathematical definition of -the POD potential is described from :doc:`fitpod `, which is -used to fit the POD potential to *ab initio* energy and force data. +potential :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. +The :doc:`fitpod ` is used to fit the POD potential. Only a single pair_coeff command is used with the *pod* style which -specifies a POD parameter file followed by a coefficient file. +specifies a POD parameter file followed by a coefficient file, +a projection matrix file, and a centroid file. + +The POD parameter file (``Ta_param.pod``) can contain blank and comment lines +(start with #) anywhere. Each non-blank non-comment line must contain +one keyword/value pair. See :doc:`fitpod ` for the description +of all the keywords that can be assigned in the parameter file. The coefficient file (``Ta_coefficients.pod``) contains coefficients for the POD potential. The top of the coefficient file can contain any number of @@ -42,10 +50,27 @@ This is followed by *ncoeff* coefficients, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The POD parameter file (``Ta_param.pod``) can contain blank and comment lines -(start with #) anywhere. Each non-blank non-comment line must contain -one keyword/value pair. See :doc:`fitpod ` for the description -of all the keywords that can be assigned in the parameter file. +The projection matrix file (``Ta_projection_matrix.pod``) contains a matrix of the +principal component analysis. This matrix is used to project the per-atom descriptors +onto a low-dimensional descriptor space. The top of the projection matrix file can +contain any number of blank and comment lines (start with #), but follows a strict format +after that. The first non-blank non-comment line must contain: + +* projection_matrix: *nentry* + +This is followed by *nentry* entries, one per line. The projection matrix +file is generated by using :doc:`fitpod ` when the number of environment clusters is greater than 1. + +The centroid matrix file (``Ta_centroids.pod``) contains centroids of the atom clusters +computed by applying the k-means algorithm to the low-dimensional descriptor space. +The top of the centroid file can contain any number of blank and comment lines (start with #), +but follows a strict format after that. The first non-blank non-comment line must contain: + +* centroids: *nentry* + +This is followed by *nentry* entries, one per line. The centroid +file is generated by using :doc:`fitpod +` when the number of environment clusters is greater than 1. As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being @@ -53,7 +78,7 @@ phophorous, the pair_coeff command would look like this: .. code-block:: LAMMPS - pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P + pair_coeff * * pod InP_param.pod InP_coefficients.pod "" "" In In P P The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the parameter and coefficient files, respectively. @@ -61,13 +86,47 @@ The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the POD 'P' element. +If the number of environment clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + pair_coeff * * pod InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In In P P + + If a POD mapping value is specified as NULL, the mapping is not performed. This can be used when a *pod* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. Examples about training and using POD potentials are found in the -directory lammps/examples/PACKAGES/pod. +directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +.. include:: accel_styles.rst ---------- @@ -78,12 +137,14 @@ This style is part of the ML-POD package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -This pair style does not compute per-atom energies and per-atom stresses. - Related commands """""""""""""""" :doc:`fitpod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -92,6 +153,20 @@ none ---------- -.. _Nguyen20221: +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/examples/PACKAGES/pod/InP/InP_centroids.pod b/examples/PACKAGES/pod/InP/InP_centroids.pod new file mode 100644 index 0000000000..a9c78411f0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_centroids.pod @@ -0,0 +1,9 @@ +centroids: 8 +-23.434570721059636 +0.158270519167870 +-41.863652345708438 +-1.266628798618644 +-13.129952230200592 +1.306603727667970 +-24.529602202015035 +-0.220133155905198 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod new file mode 100644 index 0000000000..b65b3c97ff --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -0,0 +1,607 @@ +POD_coefficients: 606 +-4.353880 +-569.757801 +171.407087 +5.175834 +20.389065 +-14.486984 +2.842387 +181.497422 +-52.852083 +-19.641047 +29.114133 +-18.685741 +4.044652 +2707.244273 +-1659.121897 +2081.453142 +898.302857 +-40.936729 +-173.191417 +142.674213 +-236.450956 +-43.182267 +47.705871 +-3.639044 +-0.715250 +43.980363 +-15.980578 +-12.765502 +1.882444 +-12.874930 +-0.091434 +9.688785 +0.456761 +-0.216471 +0.875778 +0.479463 +-1.733657 +-0.809105 +2246.939303 +-796.632403 +1569.189686 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+-1444.424864 +-5459.323939 +-52.454952 +2.219270 +76.918333 +88.002989 +-6.500313 +1.773176 +11.330731 +-0.328410 +0.823224 +-1.019337 +-1.133545 +-0.208611 +2501.324907 +3545.715003 +-4608.490130 +2923.155708 +-37.981021 +-49.641959 +89.134040 +-32.647515 +0.496357 +1.676540 +2.419208 +3.122471 +-0.954858 +-0.733537 +0.793281 +-1.504076 +-2701.690060 +-2248.982987 +5969.829579 +-1168.494290 +63.809510 +21.732591 +-123.940207 +25.411604 +4.532029 +-3.357758 +-5.109263 +0.202613 +-0.339567 +0.932445 +-0.052674 +-0.099175 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod b/examples/PACKAGES/pod/InP/InP_data.pod similarity index 58% rename from examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod rename to examples/PACKAGES/pod/InP/InP_data.pod index 2aed5d60dd..7dfc09fd38 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod +++ b/examples/PACKAGES/pod/InP/InP_data.pod @@ -1,20 +1,21 @@ file_format extxyz file_extension xyz -path_to_training_data_set "../Ta/XYZ" -path_to_test_data_set "../Ta/XYZ" +path_to_training_data_set "XYZ" +path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 # Add the following basename to the name of output files -basename_for_output_files Ta +basename_for_output_files InP # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/InP/InP_fit.pod b/examples/PACKAGES/pod/InP/InP_fit.pod new file mode 100644 index 0000000000..cfb230c7d6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_fit.pod @@ -0,0 +1 @@ +fitpod InP_param.pod InP_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.pod b/examples/PACKAGES/pod/InP/InP_mdrun.pod similarity index 60% rename from examples/PACKAGES/pod/Ta_Quadratic/in.pod rename to examples/PACKAGES/pod/InP/InP_mdrun.pod index bde2df00a1..8cfd6642b6 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.pod +++ b/examples/PACKAGES/pod/InP/InP_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 5.83 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -15,17 +15,17 @@ variable nz equal ${nrep} boundary p p p -lattice bcc $a +lattice diamond $a region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 +create_box 2 box +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +mass 1 114.76 +mass 2 30.98 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P # Setup output @@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod new file mode 100644 index 0000000000..be5bf5a0f6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -0,0 +1,48 @@ +# chemical element symbols +species In P + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 0.8 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 2 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + diff --git a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod new file mode 100644 index 0000000000..e763b0acdf --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod @@ -0,0 +1,605 @@ +projection_matrix: 604 + -0.004243814352167 +-0.000448397839713 +-0.016983432235848 +-0.001966255722913 +0.029010522561179 +0.003762443132787 +0.039911387659253 +0.005314048931287 +0.062720732404074 +0.003974941916687 +0.149105158115930 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energy DFT energy energy error force DFT force force error + 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 +# EOS.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 + 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 + 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 + 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 + 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 + 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 + 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 + 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 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216 5415.868678 -1045.761502 -1045.91902 0.0007292516192 0.1180361188 0.05122783398 0.002115109349 + 847 216 5415.868678 -1045.761636 -1045.919073 0.0007288749809 0.1155687945 0.051086047 0.002113054539 + 848 216 5415.868678 -1045.76183 -1045.919187 0.0007285054393 0.1125874835 0.03946791996 0.002104627868 + 849 216 5415.868678 -1045.762213 -1045.919279 0.0007271580437 0.1126745568 0.05102014202 0.002545992216 + 850 216 5415.868678 -1045.762358 -1045.919343 0.000726784023 0.1122793017 0.03612120006 0.002347021401 + 851 216 5415.868678 -1045.762513 -1045.919359 0.0007261386427 0.1141568333 0.02945396537 0.002199859248 + 852 216 5415.868678 -1045.762638 -1045.919408 0.0007257857189 0.109203676 0.01787469703 0.00219189459 + 853 216 5415.868678 -1045.762781 -1045.919437 0.0007252572967 0.1035001188 0.01385266321 0.002186923826 +# aa.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 854 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 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0.373183626 0.4811979703 0.007815462266 + 1129 64 1604.70183 -304.3659914 -304.346488 0.0003047416259 0.2096796177 0.2926965945 0.008737072196 + 1130 64 1604.70183 -304.3682043 -304.3494364 0.0002932491187 0.1162592778 0.1251155094 0.005687783302 + 1131 64 1604.70183 -304.3687007 -304.3497882 0.0002955071234 0.09114048787 0.1004341895 0.005699820832 + 1132 64 1604.70183 -304.3688077 -304.3501299 0.0002918415135 0.0806825865 0.04727131497 0.004746571711 + 1133 64 1604.70183 -304.3687756 -304.3501685 0.0002907363727 0.08109160904 0.04241239203 0.004636630417 + 1134 64 1604.70183 -304.3687072 -304.3502635 0.0002881823877 0.08492983238 0.02432923322 0.004377254916 + 1135 64 1604.70183 -304.3685918 -304.3503013 0.0002857893862 0.09106049059 0.02105703398 0.004188229132 +# s_aP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1136 64 1604.70183 -309.5777032 -309.5645615 0.0002053393288 0.6834400777 1.174034422 0.03866147743 + 1137 64 1604.70183 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0.0001199335427 0.4089584915 0.03451481121 0.02264751474 + 1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 + 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 + 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 + 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 + 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 + 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 + 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 + 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 + 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 + 1205 64 1604.70183 -310.0612334 -310.0654337 6.562971778e-05 0.4022416306 0.11110601 0.02311160486 + 1206 64 1604.70183 -310.0609827 -310.0661409 8.059643951e-05 0.4044796404 0.0545589596 0.0227234083 + 1207 64 1604.70183 -310.060765 -310.066204 8.498441741e-05 0.4072248654 0.05988659423 0.02260929338 +# s_aa.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1208 64 1604.70183 -306.8694252 -306.8765446 0.0001112410853 1.273677454 1.550741673 0.02661390837 + 1209 64 1604.70183 -306.9508516 -306.9635484 0.0001983869449 0.3618107772 0.08313926166 0.01943347518 + 1210 64 1604.70183 -306.9506918 -306.9641139 0.0002097204029 0.3582906755 0.04751845787 0.01877015744 + 1211 64 1604.70183 -306.9504625 -306.9642579 0.000215552235 0.3585307098 0.05885677407 0.01834079869 + 1212 64 1604.70183 -306.9502392 -306.9645616 0.000223788051 0.3587334733 0.03569772073 0.01804913211 + 1213 64 1604.70183 -306.9500406 -306.9646359 0.0002280516175 0.3600740981 0.04336334878 0.01805264112 + 1214 64 1604.70183 -306.9500291 -306.9647287 0.0002296815694 0.3608257155 0.02612272166 0.01824367202 + 1215 64 1604.70183 -306.9500044 -306.9647237 0.0002299896058 0.3613517522 0.03123046945 0.01827836317 + 1216 64 1604.70183 -306.9502832 -306.9647937 0.0002267265254 0.3588299785 0.01837334842 0.01837289166 + 1217 64 1604.70183 -306.950381 -306.9647952 0.000225221797 0.3581175156 0.02338071211 0.01842580699 + 1218 64 1604.70183 -306.9308239 -306.9489638 0.0002834350512 0.5700281496 0.4964505719 0.01439035785 + 1219 64 1604.70183 -306.9395181 -306.95465 0.0002364369684 0.4525532716 0.3360787319 0.01609072692 + 1220 64 1604.70183 -306.9443862 -306.9587198 0.0002239617801 0.3939011215 0.1913594238 0.01649350176 + 1221 64 1604.70183 -306.9476109 -306.9598374 0.0001910397342 0.362286192 0.1824304626 0.01957582433 + 1222 64 1604.70183 -306.9491859 -306.9613685 0.0001903537534 0.351275733 0.1314812763 0.01935562436 + 1223 64 1604.70183 -306.951477 -306.9618848 0.000162621844 0.3435550344 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-312.5413246 8.215594927e-05 0.7320865593 0.7588044149 0.02554966264 + 1679 65 1604.70183 -312.5560362 -312.5649386 0.0001369600277 0.5684560236 0.4596108311 0.02242062405 + 1680 65 1604.70183 -312.5679359 -312.574856 0.0001064625863 0.5454065505 0.45636622 0.0235875023 + 1681 65 1604.70183 -312.5763795 -312.5840378 0.0001178213443 0.4664530651 0.2546907237 0.02213208816 + 1682 65 1604.70183 -312.5778915 -312.5853166 0.0001142334951 0.5392122576 0.3093502651 0.0221229724 + 1683 65 1604.70183 -312.5832312 -312.5886299 8.305739827e-05 0.4305726829 0.161112223 0.02147704792 + 1684 65 1604.70183 -312.583232 -312.5886298 8.304286678e-05 0.4306143052 0.1612943761 0.02147331406 + 1685 65 1604.70183 -312.7408657 -312.7220629 0.0002892736402 1.667597697 2.018991348 0.03202573974 + 1686 65 1604.70183 -312.8495845 -312.8657124 0.0002481213115 0.266040983 0.10066527 0.01370236713 + 1687 65 1604.70183 -312.8500827 -312.8661537 0.000247245933 0.2585413224 0.1160045485 0.01360625392 + 1688 65 1604.70183 -312.85078 -312.8670765 0.0002507156845 0.2395014718 0.07223430571 0.01346284779 + 1689 65 1604.70183 -312.8510507 -312.867388 0.0002513417809 0.2369255305 0.09349027471 0.0135587581 + 1690 65 1604.70183 -312.8512832 -312.8681361 0.0002592747879 0.2388467338 0.06209768045 0.01323542388 + 1691 65 1604.70183 -312.8512643 -312.8684286 0.000264067223 0.248717361 0.08406537966 0.01316129412 + 1692 65 1604.70183 -312.8515357 -312.8690162 0.0002689307797 0.2326263909 0.06841735028 0.01275590873 + 1693 65 1604.70183 -312.8515049 -312.8690893 0.0002705286962 0.2381545111 0.09535145 0.01267822352 + 1694 65 1604.70183 -312.8515437 -312.8694314 0.0002751954391 0.2403912516 0.06817042813 0.01284845742 + 1695 65 1604.70183 -312.8513351 -312.8695849 0.0002807657336 0.2736711464 0.08261573572 0.01327432985 + 1696 65 1604.70183 -312.8264125 -312.8362187 0.000150864652 0.4707653187 0.5837512579 0.0186560436 + 1697 65 1604.70183 -312.8515393 -312.8699095 0.0002826180385 0.2598246715 0.05698701413 0.01310275578 + 1698 65 1604.70183 -312.8516143 -312.8700714 0.0002839554814 0.2539784391 0.06448288233 0.01310481263 + 1699 65 1604.70183 -312.8518467 -312.8703353 0.0002844402777 0.243030499 0.04067737912 0.01300033629 + 1700 65 1604.70183 -312.8298185 -312.8407055 0.0001674920771 0.4503525604 0.5469053726 0.01750162304 + 1701 65 1604.70183 -312.837977 -312.8522602 0.0002197423716 0.3543378243 0.3270158208 0.01436659775 + 1702 65 1604.70183 -312.8420337 -312.8567924 0.0002270562438 0.3687320133 0.3140059434 0.01539196243 + 1703 65 1604.70183 -312.8458068 -312.8612237 0.0002371823938 0.2931639757 0.1939039557 0.01508063634 + 1704 65 1604.70183 -312.8464868 -312.8622631 0.0002427121207 0.4083464836 0.2438804772 0.0166661778 + 1705 65 1604.70183 -312.8484325 -312.8644083 0.0002457813049 0.2975041596 0.1566249126 0.01419189806 + 1706 65 1604.70183 -312.8484333 -312.8644088 0.0002457777181 0.2965995908 0.1553162351 0.01420117978 +# s_vIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1707 63 1604.70183 -302.0600466 -301.963864 0.00152670843 0.5669484352 1.255303072 0.040730203 + 1708 63 1604.70183 -302.1411177 -302.0639546 0.001224811545 0.3791765915 0.1439802587 0.01322051926 + 1709 63 1604.70183 -302.1471246 -302.0650808 0.001302282091 0.3705008632 0.1518789276 0.01379991095 + 1710 63 1604.70183 -302.1514152 -302.0666063 0.001346172714 0.351956715 0.06759786497 0.01400365926 + 1711 63 1604.70183 -302.1531007 -302.066815 0.001369615041 0.3466997342 0.07299485635 0.01448893148 + 1712 63 1604.70183 -302.1536664 -302.0672434 0.001371792886 0.3523596184 0.03153428306 0.01390131494 + 1713 63 1604.70183 -302.153852 -302.0673202 0.001373520605 0.3561063767 0.03175548866 0.01372171134 + 1714 63 1604.70183 -302.1541087 -302.0673961 0.001376389012 0.3571527977 0.0141777282 0.01376191732 + 1715 63 1604.70183 -302.1541066 -302.067397 0.001376343279 0.3571060376 0.01392129466 0.01374384606 + 1716 63 1604.70183 -302.0815091 -302.0161101 0.001038079397 0.3462411852 0.5230398817 0.01917793218 + 1717 63 1604.70183 -302.0846203 -302.0242245 0.0009586639853 0.347297429 0.3934456449 0.01230606932 + 1718 63 1604.70183 -302.090392 -302.0319351 0.0009278872323 0.3281656418 0.3097762997 0.00966409947 + 1719 63 1604.70183 -302.1002726 -302.041557 0.0009319937019 0.3523027923 0.3339746283 0.01363313564 + 1720 63 1604.70183 -302.102151 -302.0422479 0.0009508428075 0.3735486598 0.3907744969 0.01557541308 + 1721 63 1604.70183 -302.109541 -302.0489124 0.0009623596469 0.3726180858 0.3084001845 0.0143377092 + 1722 63 1604.70183 -302.1283558 -302.0592399 0.001097077989 0.3947017326 0.2324725691 0.01393267797 + 1723 63 1604.70183 -302.1319536 -302.0598006 0.001145286272 0.4042898157 0.264032255 0.01503389028 +# s_vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 + 1725 63 1604.70183 -300.9174195 -300.9042829 0.0002085173075 0.1593923513 0.03525655982 0.007697598142 + 1726 63 1604.70183 -300.9174584 -300.9042834 0.0002091260776 0.1590664293 0.0375543632 0.007675024251 + 1727 63 1604.70183 -300.91774 -300.9043871 0.0002119517829 0.1545375006 0.02279477012 0.007877604761 + 1728 63 1604.70183 -300.9179292 -300.9044126 0.0002145491977 0.1520651145 0.02889282738 0.008071067773 + 1729 63 1604.70183 -300.9180703 -300.9044777 0.0002157551921 0.1512814453 0.01859520366 0.008064848509 + 1730 63 1604.70183 -300.9181228 -300.9044856 0.0002164629143 0.1513791847 0.02383622137 0.008105781338 + 1731 63 1604.70183 -300.8935481 -300.8798081 0.0002180965908 0.3648971846 0.4768100719 0.01266566334 + 1732 63 1604.70183 -300.8996649 -300.8874447 0.0001939705926 0.291559923 0.3262189728 0.0103201945 + 1733 63 1604.70183 -300.9038369 -300.8921993 0.0001847247233 0.2478079979 0.2272705484 0.007868779722 + 1734 63 1604.70183 -300.9081627 -300.8951476 0.0002065890786 0.2212520663 0.2720266612 0.01139340407 + 1735 63 1604.70183 -300.9114853 -300.8991251 0.0001961941758 0.1871945714 0.18899597 0.0100240347 + 1736 63 1604.70183 -300.9151102 -300.9020577 0.0002071824497 0.1803200202 0.1812047891 0.01059499196 + 1737 63 1604.70183 -300.9165774 -300.903866 0.0002017682364 0.1655762843 0.07416054433 0.008445981754 + 1738 63 1604.70183 -300.9168498 -300.9039829 0.000204236126 0.1682561035 0.07637585509 0.008034605928 + 1739 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 + 1740 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 + 1741 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 + 1742 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 + 1743 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 + 1744 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 + 1745 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 + 1746 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 + 1747 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 + 1748 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 + 1749 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 + 1750 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 + 1751 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 + 1752 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 + 1753 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 + 1754 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1755 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1756 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1757 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1758 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1759 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1760 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1761 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1762 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1763 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1764 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1765 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1766 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1767 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1768 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1769 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 + 1770 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 + 1771 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 + 1772 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 + 1773 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 + 1774 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 + 1775 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 + 1776 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 + 1777 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 + 1778 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 + 1779 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 + 1780 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 + 1781 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 + 1782 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 + 1783 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 + 1784 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 + 1785 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1786 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1787 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1788 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1789 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1790 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1791 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1792 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1793 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1794 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1795 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1796 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1797 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1798 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1799 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1800 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 +# s_vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 + 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 + 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 + 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 + 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 + 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 + 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 + 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 + 1809 62 1604.70183 -295.0742257 -295.0538036 0.0003293891195 0.3528522531 0.03202675709 0.0203202678 + 1810 62 1604.70183 -295.0742842 -295.0537477 0.0003312333821 0.3585752922 0.02262651179 0.02016194721 + 1811 62 1604.70183 -295.0742797 -295.0537638 0.0003309004845 0.3578913432 0.01969124237 0.0201639346 + 1812 62 1604.70183 -295.0039716 -294.970757 0.0005357204805 0.588483367 0.805841392 0.02738146314 + 1813 62 1604.70183 -295.0168707 -294.9904052 0.0004268640653 0.4884776218 0.5736876726 0.02074884478 + 1814 62 1604.70183 -295.0277991 -295.005392 0.0003614046279 0.4135424974 0.4288010958 0.02026721394 + 1815 62 1604.70183 -295.0424207 -295.0199643 0.0003622001151 0.3512778184 0.4788589248 0.02591946034 + 1816 62 1604.70183 -295.0500146 -295.0334233 0.0002676017096 0.3197418822 0.3523211178 0.02273450206 + 1817 62 1604.70183 -295.0594535 -295.0457463 0.0002210826094 0.3810912578 0.364632667 0.02147135949 + 1818 62 1604.70183 -295.0666031 -295.0529039 0.0002209545043 0.3619881179 0.1424499642 0.02036414153 + 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 + 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 + 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 + 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 + 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 + 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 + 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 + 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 + 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 + 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 + 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 + 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 + 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 + 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 + 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 + 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 + 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 + 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 + 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 + 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 + 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 + 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 + 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 + 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 + 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 + 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 + 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 + 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 + 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 + 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 + 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 + 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 + 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 + 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 + 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 + 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 + 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 + 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 + 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 + 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 + 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 + 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 + 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 + 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 + 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 + 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 + 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 +# vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 + 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 + 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 + 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 + 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 + 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 + 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 + 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 + 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 + 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 +# vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 + 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 + 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 + 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 + 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 + 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 + 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 + 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 + 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 + 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 + 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 + 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 + 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 + 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 + 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 + 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 + 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 + 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 + 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod new file mode 100644 index 0000000000..6e8407f4d4 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -0,0 +1,27 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 +EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 +Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 +Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 +aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 +aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 +aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 +iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 +iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 +s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 +s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 +s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 +s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 +s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 +s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 +s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 +s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 +vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 +vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md new file mode 100644 index 0000000000..f23050df3f --- /dev/null +++ b/examples/PACKAGES/pod/InP/README.md @@ -0,0 +1,16 @@ +### POD example for InP + +We will fit a potential to the `InP` training data in the `XYZ` directory, which houses `.xyz` files + +Please download the training data from [the repo](https://github.com/cesmix-mit/pod-examples/tree/main/JCP2023_InP/XYZ) + +Fit POD with + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod + + + diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz new file mode 100644 index 0000000000..307a77ec5e --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz @@ -0,0 +1,10 @@ +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz new file mode 100644 index 0000000000..e643085270 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz @@ -0,0 +1,2616 @@ +4 +Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" +In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 +In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 +P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 +P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 +4 +Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" +In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 +In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 +P 1.97283 1.13901 0.0 0.0 0.0 0.007548 +P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 +4 +Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" +In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 +In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 +P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 +P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 +4 +Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" +In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 +In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 +P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 +P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 +4 +Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" +In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 +In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 +P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 +P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 +4 +Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" +In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 +In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 +P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 +P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 +4 +Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" +In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 +In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 +P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 +P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 +4 +Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" +In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 +In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 +P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 +P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 +4 +Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" +In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 +In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 +P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 +P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 +4 +Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" +In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 +In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 +P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 +P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 +4 +Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" +In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 +In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 +P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 +P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 +4 +Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" +In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 +In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 +P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 +P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 +4 +Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" +In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 +In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 +P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 +P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 +4 +Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" +In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 +In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 +In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 +In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 +4 +Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" +In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 +In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 +P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 +P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 +4 +Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" +In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 +In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 +P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 +P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.5 0.0 2.5 0.0 -0.0 0.0 +In 0.0 2.5 2.5 0.0 -0.0 0.0 +In 2.5 2.5 0.0 0.0 0.0 0.0 +P 1.25 1.25 3.75 -0.0 0.0 -0.0 +P 3.75 1.25 1.25 -0.0 0.0 -0.0 +P 1.25 3.75 1.25 -0.0 0.0 -0.0 +P 3.75 3.75 3.75 -0.0 0.0 -0.0 +8 +Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.505 0.0 2.505 0.0 -0.0 0.0 +In 0.0 2.505 2.505 0.0 -0.0 0.0 +In 2.505 2.505 0.0 0.0 -0.0 0.0 +P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 +P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 +P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 +P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.5 0.0 2.5 -0.0 0.0 -0.0 +In 0.0 2.5 2.5 -0.0 -0.0 -0.0 +In 2.5 2.5 0.0 0.0 -0.0 0.0 +P 2.5 2.5 2.5 0.0 0.0 0.0 +P 2.5 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.5 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.5 0.0 0.0 0.0 +8 +Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.51 0.0 2.51 -0.0 0.0 0.0 +In 0.0 2.51 2.51 -0.0 0.0 0.0 +In 2.51 2.51 0.0 0.0 0.0 0.0 +P 1.255 1.255 3.765 -0.0 -0.0 -0.0 +P 3.765 1.255 1.255 -0.0 -0.0 -0.0 +P 1.255 3.765 1.255 -0.0 -0.0 -0.0 +P 3.765 3.765 3.765 -0.0 -0.0 -0.0 +8 +Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.515 0.0 2.515 -0.0 0.0 -0.0 +In 0.0 2.515 2.515 -0.0 -0.0 -0.0 +In 2.515 2.515 0.0 -0.0 0.0 -0.0 +P 1.2575 1.2575 3.7725 0.0 0.0 0.0 +P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 +P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 +P 3.7725 3.7725 3.7725 0.0 0.0 0.0 +8 +Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.52 0.0 2.52 0.0 -0.0 0.0 +In 0.0 2.52 2.52 -0.0 0.0 -0.0 +In 2.52 2.52 0.0 -0.0 -0.0 -0.0 +P 1.26 1.26 3.78 0.0 0.0 0.0 +P 3.78 1.26 1.26 0.0 0.0 0.0 +P 1.26 3.78 1.26 0.0 0.0 0.0 +P 3.78 3.78 3.78 0.0 0.0 0.0 +8 +Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.525 0.0 2.525 0.0 0.0 0.0 +In 0.0 2.525 2.525 0.0 -0.0 -0.0 +In 2.525 2.525 0.0 0.0 -0.0 -0.0 +P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 +P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 +P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 +P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 +8 +Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.53 0.0 2.53 0.0 -0.0 -0.0 +In 0.0 2.53 2.53 0.0 0.0 -0.0 +In 2.53 2.53 0.0 -0.0 0.0 0.0 +P 1.265 1.265 3.795 0.0 0.0 0.0 +P 3.795 1.265 1.265 -0.0 0.0 0.0 +P 1.265 3.795 1.265 -0.0 0.0 0.0 +P 3.795 3.795 3.795 0.0 0.0 0.0 +8 +Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.535 0.0 2.535 -0.0 0.0 0.0 +In 0.0 2.535 2.535 -0.0 0.0 -0.0 +In 2.535 2.535 0.0 0.0 -0.0 -0.0 +P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 +P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 +P 1.2675 3.8025 1.2675 0.0 0.0 0.0 +P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 +8 +Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.54 0.0 2.54 0.0 -0.0 0.0 +In 0.0 2.54 2.54 0.0 0.0 -0.0 +In 2.54 2.54 0.0 0.0 -0.0 -0.0 +P 1.27 1.27 3.81 -0.0 0.0 -0.0 +P 3.81 1.27 1.27 0.0 0.0 0.0 +P 1.27 3.81 1.27 0.0 0.0 0.0 +P 3.81 3.81 3.81 -0.0 0.0 0.0 +8 +Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.545 0.0 2.545 0.0 -0.0 0.0 +In 0.0 2.545 2.545 -0.0 0.0 0.0 +In 2.545 2.545 0.0 -0.0 -0.0 -0.0 +P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 +P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 +P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 +P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.55 0.0 2.55 0.0 0.0 0.0 +In 0.0 2.55 2.55 -0.0 0.0 0.0 +In 2.55 2.55 0.0 0.0 -0.0 0.0 +P 1.275 1.275 3.825 -0.0 -0.0 -0.0 +P 3.825 1.275 1.275 -0.0 -0.0 -0.0 +P 1.275 3.825 1.275 -0.0 -0.0 -0.0 +P 3.825 3.825 3.825 -0.0 -0.0 -0.0 +8 +Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.555 0.0 2.555 -0.0 -0.0 -0.0 +In 0.0 2.555 2.555 0.0 -0.0 -0.0 +In 2.555 2.555 0.0 0.0 -0.0 0.0 +P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 +P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 +P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 +P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.55 0.0 2.55 0.0 -0.0 -0.0 +In 0.0 2.55 2.55 -0.0 -0.0 -0.0 +In 2.55 2.55 0.0 -0.0 0.0 0.0 +P 2.55 2.55 2.55 -0.0 0.0 -0.0 +P 2.55 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.55 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 2.55 -0.0 0.0 -0.0 +8 +Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56 0.0 2.56 0.0 0.0 0.0 +In 0.0 2.56 2.56 -0.0 -0.0 0.0 +In 2.56 2.56 0.0 0.0 0.0 0.0 +P 1.28 1.28 3.84 -0.0 -0.0 -0.0 +P 3.84 1.28 1.28 -0.0 -0.0 -0.0 +P 1.28 3.84 1.28 -0.0 -0.0 -0.0 +P 3.84 3.84 3.84 -0.0 -0.0 -0.0 +8 +Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.565 0.0 2.565 -0.0 0.0 -0.0 +In 0.0 2.565 2.565 -0.0 0.0 -0.0 +In 2.565 2.565 0.0 -0.0 -0.0 -0.0 +P 1.2825 1.2825 3.8475 0.0 0.0 0.0 +P 3.8475 1.2825 1.2825 0.0 0.0 0.0 +P 1.2825 3.8475 1.2825 0.0 0.0 0.0 +P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 +8 +Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.57 0.0 2.57 -0.0 -0.0 -0.0 +In 0.0 2.57 2.57 -0.0 0.0 -0.0 +In 2.57 2.57 0.0 -0.0 0.0 -0.0 +P 1.285 1.285 3.855 0.0 -0.0 0.0 +P 3.855 1.285 1.285 0.0 -0.0 0.0 +P 1.285 3.855 1.285 0.0 -0.0 0.0 +P 3.855 3.855 3.855 0.0 -0.0 0.0 +8 +Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.575 0.0 2.575 0.0 -0.0 -0.0 +In 0.0 2.575 2.575 0.0 -0.0 -0.0 +In 2.575 2.575 0.0 0.0 -0.0 -0.0 +P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 +P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 +P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 +P 3.8625 3.8625 3.8625 0.0 0.0 0.0 +8 +Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.58 0.0 2.58 0.0 -0.0 0.0 +In 0.0 2.58 2.58 -0.0 0.0 0.0 +In 2.58 2.58 0.0 0.0 -0.0 0.0 +P 1.29 1.29 3.87 -0.0 0.0 -0.0 +P 3.87 1.29 1.29 -0.0 0.0 -0.0 +P 1.29 3.87 1.29 -0.0 0.0 -0.0 +P 3.87 3.87 3.87 -0.0 0.0 -0.0 +8 +Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.585 0.0 2.585 -0.0 0.0 0.0 +In 0.0 2.585 2.585 0.0 0.0 0.0 +In 2.585 2.585 0.0 -0.0 0.0 0.0 +P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 +P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 +P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 +P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 +8 +Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.59 0.0 2.59 -0.0 0.0 0.0 +In 0.0 2.59 2.59 -0.0 0.0 0.0 +In 2.59 2.59 0.0 0.0 0.0 0.0 +P 1.295 1.295 3.885 -0.0 -0.0 -0.0 +P 3.885 1.295 1.295 -0.0 -0.0 -0.0 +P 1.295 3.885 1.295 -0.0 -0.0 -0.0 +P 3.885 3.885 3.885 -0.0 -0.0 -0.0 +8 +Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.595 0.0 2.595 -0.0 -0.0 -0.0 +In 0.0 2.595 2.595 -0.0 0.0 0.0 +In 2.595 2.595 0.0 0.0 -0.0 0.0 +P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 +P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 +P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 +P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.6 0.0 2.6 0.0 0.0 0.0 +In 0.0 2.6 2.6 0.0 0.0 0.0 +In 2.6 2.6 0.0 0.0 0.0 0.0 +P 1.3 1.3 3.9 -0.0 -0.0 -0.0 +P 3.9 1.3 1.3 -0.0 -0.0 -0.0 +P 1.3 3.9 1.3 -0.0 -0.0 -0.0 +P 3.9 3.9 3.9 -0.0 -0.0 -0.0 +8 +Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.605 0.0 2.605 0.0 0.0 0.0 +In 0.0 2.605 2.605 0.0 0.0 0.0 +In 2.605 2.605 0.0 0.0 -0.0 0.0 +P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 +P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 +P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 +P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6 0.0 2.6 -0.0 -0.0 0.0 +In 0.0 2.6 2.6 -0.0 -0.0 -0.0 +In 2.6 2.6 0.0 -0.0 0.0 0.0 +P 2.6 2.6 2.6 0.0 -0.0 -0.0 +P 2.6 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.6 0.0 0.0 0.0 -0.0 +P 0.0 0.0 2.6 0.0 -0.0 -0.0 +8 +Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.61 0.0 2.61 0.0 -0.0 -0.0 +In 0.0 2.61 2.61 0.0 0.0 0.0 +In 2.61 2.61 0.0 0.0 0.0 -0.0 +P 1.305 1.305 3.915 -0.0 0.0 -0.0 +P 3.915 1.305 1.305 -0.0 0.0 -0.0 +P 1.305 3.915 1.305 -0.0 0.0 -0.0 +P 3.915 3.915 3.915 -0.0 -0.0 0.0 +8 +Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.615 0.0 2.615 0.0 0.0 -0.0 +In 0.0 2.615 2.615 -0.0 -0.0 0.0 +In 2.615 2.615 0.0 -0.0 -0.0 -0.0 +P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 +P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 +P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 +P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 +8 +Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62 0.0 2.62 0.0 -0.0 -0.0 +In 0.0 2.62 2.62 0.0 0.0 -0.0 +In 2.62 2.62 0.0 -0.0 0.0 -0.0 +P 1.31 1.31 3.93 0.0 -0.0 0.0 +P 3.93 1.31 1.31 0.0 -0.0 0.0 +P 1.31 3.93 1.31 0.0 -0.0 0.0 +P 3.93 3.93 3.93 0.0 -0.0 0.0 +8 +Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.625 0.0 2.625 -0.0 -0.0 -0.0 +In 0.0 2.625 2.625 0.0 0.0 -0.0 +In 2.625 2.625 0.0 -0.0 0.0 0.0 +P 1.3125 1.3125 3.9375 0.0 0.0 0.0 +P 3.9375 1.3125 1.3125 0.0 0.0 0.0 +P 1.3125 3.9375 1.3125 0.0 0.0 0.0 +P 3.9375 3.9375 3.9375 0.0 0.0 0.0 +8 +Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.63 0.0 2.63 0.0 0.0 0.0 +In 0.0 2.63 2.63 -0.0 0.0 0.0 +In 2.63 2.63 0.0 -0.0 0.0 0.0 +P 1.315 1.315 3.945 0.0 -0.0 -0.0 +P 3.945 1.315 1.315 0.0 -0.0 -0.0 +P 1.315 3.945 1.315 0.0 -0.0 -0.0 +P 3.945 3.945 3.945 0.0 -0.0 -0.0 +8 +Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.635 0.0 2.635 0.0 -0.0 0.0 +In 0.0 2.635 2.635 -0.0 -0.0 -0.0 +In 2.635 2.635 0.0 -0.0 0.0 0.0 +P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 +P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 +P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 +P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 +8 +Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.64 0.0 2.64 -0.0 -0.0 0.0 +In 0.0 2.64 2.64 0.0 0.0 0.0 +In 2.64 2.64 0.0 -0.0 0.0 0.0 +P 1.32 1.32 3.96 0.0 -0.0 -0.0 +P 3.96 1.32 1.32 0.0 -0.0 -0.0 +P 1.32 3.96 1.32 -0.0 -0.0 -0.0 +P 3.96 3.96 3.96 0.0 -0.0 -0.0 +8 +Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.645 0.0 2.645 0.0 0.0 0.0 +In 0.0 2.645 2.645 0.0 -0.0 -0.0 +In 2.645 2.645 0.0 -0.0 -0.0 -0.0 +P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 +P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 +P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 +P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 -0.0 0.0 +In 2.65 2.65 0.0 -0.0 0.0 -0.0 +P 1.325 1.325 3.975 0.0 -0.0 0.0 +P 3.975 1.325 1.325 0.0 -0.0 -0.0 +P 1.325 3.975 1.325 0.0 -0.0 -0.0 +P 3.975 3.975 3.975 -0.0 -0.0 -0.0 +8 +Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.655 0.0 2.655 0.0 -0.0 -0.0 +In 0.0 2.655 2.655 0.0 -0.0 0.0 +In 2.655 2.655 0.0 0.0 -0.0 0.0 +P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 +P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 +P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 +P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 -0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 0.0 -0.0 +In 2.65 2.65 0.0 0.0 0.0 0.0 +P 2.65 2.65 2.65 0.0 -0.0 0.0 +P 2.65 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.65 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.65 0.0 -0.0 0.0 +8 +Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.66 0.0 2.66 0.0 0.0 0.0 +In 0.0 2.66 2.66 -0.0 0.0 0.0 +In 2.66 2.66 0.0 0.0 -0.0 -0.0 +P 1.33 1.33 3.99 -0.0 0.0 -0.0 +P 3.99 1.33 1.33 -0.0 -0.0 0.0 +P 1.33 3.99 1.33 -0.0 0.0 -0.0 +P 3.99 3.99 3.99 0.0 0.0 0.0 +8 +Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.665 0.0 2.665 0.0 -0.0 0.0 +In 0.0 2.665 2.665 0.0 -0.0 -0.0 +In 2.665 2.665 0.0 -0.0 0.0 0.0 +P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 +P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 +P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 +P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 +8 +Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.67 0.0 2.67 -0.0 -0.0 0.0 +In 0.0 2.67 2.67 -0.0 0.0 -0.0 +In 2.67 2.67 0.0 -0.0 0.0 0.0 +P 1.335 1.335 4.005 0.0 -0.0 -0.0 +P 4.005 1.335 1.335 0.0 -0.0 -0.0 +P 1.335 4.005 1.335 0.0 -0.0 -0.0 +P 4.005 4.005 4.005 0.0 -0.0 -0.0 +8 +Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.675 0.0 2.675 0.0 -0.0 0.0 +In 0.0 2.675 2.675 0.0 -0.0 0.0 +In 2.675 2.675 0.0 0.0 0.0 -0.0 +P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 +P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 +P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 +P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 +8 +Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.68 0.0 2.68 -0.0 0.0 -0.0 +In 0.0 2.68 2.68 0.0 0.0 -0.0 +In 2.68 2.68 0.0 -0.0 -0.0 -0.0 +P 1.34 1.34 4.02 0.0 0.0 0.0 +P 4.02 1.34 1.34 0.0 0.0 0.0 +P 1.34 4.02 1.34 0.0 0.0 0.0 +P 4.02 4.02 4.02 -0.0 0.0 0.0 +8 +Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.685 0.0 2.685 0.0 -0.0 0.0 +In 0.0 2.685 2.685 -0.0 0.0 0.0 +In 2.685 2.685 0.0 -0.0 0.0 0.0 +P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 +P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 +P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 +P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 +8 +Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.69 0.0 2.69 -0.0 0.0 -0.0 +In 0.0 2.69 2.69 0.0 0.0 -0.0 +In 2.69 2.69 0.0 0.0 -0.0 0.0 +P 1.345 1.345 4.035 -0.0 -0.0 -0.0 +P 4.035 1.345 1.345 -0.0 -0.0 -0.0 +P 1.345 4.035 1.345 -0.0 0.0 -0.0 +P 4.035 4.035 4.035 0.0 0.0 -0.0 +8 +Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.695 0.0 2.695 -0.0 -0.0 -0.0 +In 0.0 2.695 2.695 0.0 0.0 -0.0 +In 2.695 2.695 0.0 -0.0 0.0 0.0 +P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 +P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 +P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 +P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.7 0.0 2.7 0.0 -0.0 0.0 +In 0.0 2.7 2.7 0.0 0.0 0.0 +In 2.7 2.7 0.0 -0.0 -0.0 -0.0 +P 1.35 1.35 4.05 -0.0 0.0 -0.0 +P 4.05 1.35 1.35 -0.0 0.0 -0.0 +P 1.35 4.05 1.35 -0.0 -0.0 -0.0 +P 4.05 4.05 4.05 -0.0 -0.0 -0.0 +8 +Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.705 0.0 2.705 -0.0 0.0 -0.0 +In 0.0 2.705 2.705 -0.0 -0.0 -0.0 +In 2.705 2.705 0.0 0.0 -0.0 -0.0 +P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 +P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 +P 1.3525 4.0575 1.3525 0.0 0.0 0.0 +P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.7 0.0 2.7 0.0 0.0 -0.0 +In 0.0 2.7 2.7 0.0 -0.0 -0.0 +In 2.7 2.7 0.0 0.0 -0.0 0.0 +P 2.7 2.7 2.7 0.0 -0.0 0.0 +P 2.7 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 2.7 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.7 0.0 -0.0 0.0 +8 +Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71 0.0 2.71 0.0 0.0 0.0 +In 0.0 2.71 2.71 -0.0 -0.0 -0.0 +In 2.71 2.71 0.0 -0.0 -0.0 0.0 +P 1.355 1.355 4.065 -0.0 0.0 0.0 +P 4.065 1.355 1.355 -0.0 0.0 -0.0 +P 1.355 4.065 1.355 -0.0 0.0 0.0 +P 4.065 4.065 4.065 0.0 0.0 0.0 +8 +Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.715 0.0 2.715 0.0 0.0 -0.0 +In 0.0 2.715 2.715 0.0 0.0 0.0 +In 2.715 2.715 0.0 -0.0 0.0 0.0 +P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 +P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 +P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 +P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 +8 +Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.72 0.0 2.72 -0.0 0.0 -0.0 +In 0.0 2.72 2.72 0.0 -0.0 0.0 +In 2.72 2.72 0.0 0.0 0.0 0.0 +P 1.36 1.36 4.08 -0.0 -0.0 0.0 +P 4.08 1.36 1.36 0.0 -0.0 -0.0 +P 1.36 4.08 1.36 0.0 -0.0 0.0 +P 4.08 4.08 4.08 0.0 -0.0 0.0 +8 +Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.725 0.0 2.725 -0.0 0.0 0.0 +In 0.0 2.725 2.725 -0.0 -0.0 0.0 +In 2.725 2.725 0.0 0.0 -0.0 0.0 +P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 +P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 +P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 +P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 +8 +Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73 0.0 2.73 0.0 -0.0 0.0 +In 0.0 2.73 2.73 0.0 -0.0 0.0 +In 2.73 2.73 0.0 0.0 0.0 0.0 +P 1.365 1.365 4.095 -0.0 0.0 -0.0 +P 4.095 1.365 1.365 -0.0 0.0 -0.0 +P 1.365 4.095 1.365 -0.0 -0.0 -0.0 +P 4.095 4.095 4.095 -0.0 -0.0 -0.0 +8 +Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.735 0.0 2.735 -0.0 -0.0 0.0 +In 0.0 2.735 2.735 -0.0 0.0 -0.0 +In 2.735 2.735 0.0 -0.0 -0.0 -0.0 +P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 +P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 +P 1.3675 4.1025 1.3675 0.0 0.0 0.0 +P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 +8 +Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.74 0.0 2.74 -0.0 -0.0 0.0 +In 0.0 2.74 2.74 0.0 -0.0 0.0 +In 2.74 2.74 0.0 0.0 0.0 0.0 +P 1.37 1.37 4.11 -0.0 0.0 -0.0 +P 4.11 1.37 1.37 -0.0 0.0 -0.0 +P 1.37 4.11 1.37 -0.0 0.0 -0.0 +P 4.11 4.11 4.11 -0.0 0.0 -0.0 +8 +Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.745 0.0 2.745 0.0 -0.0 -0.0 +In 0.0 2.745 2.745 0.0 -0.0 -0.0 +In 2.745 2.745 0.0 -0.0 0.0 0.0 +P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 +P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 +P 1.3725 4.1175 1.3725 0.0 0.0 0.0 +P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 0.0 0.0 -0.0 +In 0.0 2.75 2.75 -0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 -0.0 -0.0 +P 1.375 1.375 4.125 -0.0 0.0 0.0 +P 4.125 1.375 1.375 0.0 0.0 0.0 +P 1.375 4.125 1.375 0.0 -0.0 0.0 +P 4.125 4.125 4.125 0.0 -0.0 0.0 +8 +Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.755 0.0 2.755 0.0 -0.0 0.0 +In 0.0 2.755 2.755 0.0 0.0 0.0 +In 2.755 2.755 0.0 -0.0 0.0 0.0 +P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 +P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 +P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 +P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 -0.0 0.0 -0.0 +In 0.0 2.75 2.75 0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 0.0 0.0 +P 2.75 2.75 2.75 -0.0 -0.0 0.0 +P 2.75 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.75 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.75 0.0 0.0 0.0 +8 +Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.76 0.0 2.76 0.0 -0.0 -0.0 +In 0.0 2.76 2.76 0.0 0.0 0.0 +In 2.76 2.76 0.0 -0.0 0.0 -0.0 +P 1.38 1.38 4.14 -0.0 -0.0 0.0 +P 4.14 1.38 1.38 -0.0 -0.0 0.0 +P 1.38 4.14 1.38 0.0 -0.0 0.0 +P 4.14 4.14 4.14 0.0 -0.0 -0.0 +8 +Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.765 0.0 2.765 0.0 -0.0 -0.0 +In 0.0 2.765 2.765 0.0 -0.0 0.0 +In 2.765 2.765 0.0 0.0 -0.0 0.0 +P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 +P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 +P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 +P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 +8 +Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.77 0.0 2.77 -0.0 0.0 0.0 +In 0.0 2.77 2.77 -0.0 0.0 -0.0 +In 2.77 2.77 0.0 0.0 -0.0 -0.0 +P 1.385 1.385 4.155 0.0 -0.0 0.0 +P 4.155 1.385 1.385 0.0 -0.0 0.0 +P 1.385 4.155 1.385 0.0 -0.0 0.0 +P 4.155 4.155 4.155 0.0 -0.0 0.0 +8 +Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.775 0.0 2.775 0.0 0.0 0.0 +In 0.0 2.775 2.775 -0.0 0.0 -0.0 +In 2.775 2.775 0.0 -0.0 -0.0 -0.0 +P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 +P 4.1625 1.3875 1.3875 0.0 0.0 0.0 +P 1.3875 4.1625 1.3875 0.0 0.0 0.0 +P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 +8 +Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.78 0.0 2.78 0.0 -0.0 0.0 +In 0.0 2.78 2.78 0.0 -0.0 0.0 +In 2.78 2.78 0.0 0.0 0.0 0.0 +P 1.39 1.39 4.17 -0.0 -0.0 -0.0 +P 4.17 1.39 1.39 -0.0 -0.0 -0.0 +P 1.39 4.17 1.39 -0.0 0.0 -0.0 +P 4.17 4.17 4.17 -0.0 0.0 -0.0 +8 +Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.785 0.0 2.785 0.0 0.0 0.0 +In 0.0 2.785 2.785 -0.0 0.0 0.0 +In 2.785 2.785 0.0 -0.0 0.0 -0.0 +P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 +P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 +P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 +P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 +8 +Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.79 0.0 2.79 0.0 -0.0 -0.0 +In 0.0 2.79 2.79 -0.0 0.0 -0.0 +In 2.79 2.79 0.0 -0.0 -0.0 0.0 +P 1.395 1.395 4.185 0.0 0.0 -0.0 +P 4.185 1.395 1.395 0.0 0.0 0.0 +P 1.395 4.185 1.395 0.0 0.0 0.0 +P 4.185 4.185 4.185 0.0 0.0 0.0 +8 +Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.795 0.0 2.795 0.0 -0.0 -0.0 +In 0.0 2.795 2.795 -0.0 0.0 -0.0 +In 2.795 2.795 0.0 0.0 -0.0 -0.0 +P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 +P 4.1925 1.3975 1.3975 0.0 0.0 0.0 +P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 +P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.8 0.0 2.8 0.0 0.0 -0.0 +In 0.0 2.8 2.8 -0.0 -0.0 0.0 +In 2.8 2.8 0.0 0.0 -0.0 -0.0 +P 1.4 1.4 4.2 -0.0 0.0 0.0 +P 4.2 1.4 1.4 -0.0 0.0 0.0 +P 1.4 4.2 1.4 -0.0 0.0 0.0 +P 4.2 4.2 4.2 -0.0 0.0 0.0 +8 +Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.805 0.0 2.805 0.0 -0.0 0.0 +In 0.0 2.805 2.805 0.0 -0.0 0.0 +In 2.805 2.805 0.0 0.0 -0.0 -0.0 +P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 +P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 +P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 +P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.8 0.0 2.8 -0.0 0.0 0.0 +In 0.0 2.8 2.8 -0.0 0.0 -0.0 +In 2.8 2.8 0.0 0.0 -0.0 0.0 +P 2.8 2.8 2.8 -0.0 -0.0 -0.0 +P 2.8 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.8 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.8 0.0 -0.0 -0.0 +8 +Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.81 0.0 2.81 0.0 -0.0 0.0 +In 0.0 2.81 2.81 0.0 0.0 0.0 +In 2.81 2.81 0.0 0.0 0.0 0.0 +P 1.405 1.405 4.215 -0.0 0.0 -0.0 +P 4.215 1.405 1.405 -0.0 -0.0 -0.0 +P 1.405 4.215 1.405 -0.0 -0.0 -0.0 +P 4.215 4.215 4.215 -0.0 -0.0 -0.0 +8 +Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.815 0.0 2.815 0.0 0.0 0.0 +In 0.0 2.815 2.815 0.0 -0.0 0.0 +In 2.815 2.815 0.0 0.0 -0.0 0.0 +P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 +P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 +P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 +P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 +8 +Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.82 0.0 2.82 0.0 0.0 0.0 +In 0.0 2.82 2.82 0.0 -0.0 -0.0 +In 2.82 2.82 0.0 0.0 0.0 -0.0 +P 1.41 1.41 4.23 -0.0 -0.0 -0.0 +P 4.23 1.41 1.41 -0.0 0.0 0.0 +P 1.41 4.23 1.41 -0.0 0.0 0.0 +P 4.23 4.23 4.23 -0.0 0.0 0.0 +8 +Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.825 0.0 2.825 -0.0 0.0 -0.0 +In 0.0 2.825 2.825 -0.0 -0.0 -0.0 +In 2.825 2.825 0.0 -0.0 -0.0 -0.0 +P 1.4125 1.4125 4.2375 0.0 0.0 0.0 +P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 +P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 +P 4.2375 4.2375 4.2375 0.0 0.0 0.0 +8 +Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83 0.0 2.83 0.0 -0.0 -0.0 +In 0.0 2.83 2.83 0.0 -0.0 0.0 +In 2.83 2.83 0.0 0.0 -0.0 0.0 +P 1.415 1.415 4.245 -0.0 0.0 -0.0 +P 4.245 1.415 1.415 -0.0 0.0 -0.0 +P 1.415 4.245 1.415 -0.0 0.0 -0.0 +P 4.245 4.245 4.245 -0.0 0.0 -0.0 +8 +Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.835 0.0 2.835 0.0 -0.0 0.0 +In 0.0 2.835 2.835 0.0 -0.0 0.0 +In 2.835 2.835 0.0 0.0 0.0 0.0 +P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 +P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 +P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 +P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 +8 +Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84 0.0 2.84 0.0 -0.0 0.0 +In 0.0 2.84 2.84 0.0 -0.0 0.0 +In 2.84 2.84 0.0 0.0 0.0 0.0 +P 1.42 1.42 4.26 -0.0 0.0 -0.0 +P 4.26 1.42 1.42 -0.0 0.0 -0.0 +P 1.42 4.26 1.42 -0.0 -0.0 -0.0 +P 4.26 4.26 4.26 -0.0 -0.0 -0.0 +8 +Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.845 0.0 2.845 -0.0 0.0 -0.0 +In 0.0 2.845 2.845 -0.0 0.0 -0.0 +In 2.845 2.845 0.0 -0.0 -0.0 -0.0 +P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 +P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 +P 1.4225 4.2675 1.4225 0.0 0.0 0.0 +P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.85 0.0 2.85 -0.0 -0.0 -0.0 +In 0.0 2.85 2.85 -0.0 -0.0 -0.0 +In 2.85 2.85 0.0 -0.0 0.0 -0.0 +P 1.425 1.425 4.275 0.0 -0.0 0.0 +P 4.275 1.425 1.425 0.0 -0.0 0.0 +P 1.425 4.275 1.425 0.0 -0.0 0.0 +P 4.275 4.275 4.275 0.0 0.0 0.0 +8 +Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.855 0.0 2.855 0.0 0.0 0.0 +In 0.0 2.855 2.855 0.0 0.0 -0.0 +In 2.855 2.855 0.0 -0.0 -0.0 0.0 +P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 +P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 +P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 +P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.85 0.0 2.85 0.0 -0.0 0.0 +In 0.0 2.85 2.85 -0.0 0.0 -0.0 +In 2.85 2.85 0.0 -0.0 -0.0 -0.0 +P 2.85 2.85 2.85 -0.0 0.0 0.0 +P 2.85 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.85 0.0 -0.0 0.0 0.0 +P 0.0 0.0 2.85 -0.0 0.0 0.0 +8 +Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.86 0.0 2.86 0.0 -0.0 0.0 +In 0.0 2.86 2.86 0.0 -0.0 0.0 +In 2.86 2.86 0.0 0.0 0.0 0.0 +P 1.43 1.43 4.29 -0.0 -0.0 -0.0 +P 4.29 1.43 1.43 -0.0 -0.0 -0.0 +P 1.43 4.29 1.43 -0.0 0.0 -0.0 +P 4.29 4.29 4.29 -0.0 -0.0 -0.0 +8 +Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.865 0.0 2.865 -0.0 0.0 -0.0 +In 0.0 2.865 2.865 -0.0 0.0 0.0 +In 2.865 2.865 0.0 0.0 -0.0 0.0 +P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 +P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 +P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 +P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 +8 +Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.87 0.0 2.87 -0.0 -0.0 0.0 +In 0.0 2.87 2.87 0.0 -0.0 0.0 +In 2.87 2.87 0.0 -0.0 0.0 -0.0 +P 1.435 1.435 4.305 0.0 0.0 0.0 +P 4.305 1.435 1.435 0.0 -0.0 0.0 +P 1.435 4.305 1.435 0.0 0.0 0.0 +P 4.305 4.305 4.305 0.0 -0.0 0.0 +8 +Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.875 0.0 2.875 0.0 0.0 0.0 +In 0.0 2.875 2.875 0.0 -0.0 0.0 +In 2.875 2.875 0.0 -0.0 -0.0 -0.0 +P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 +P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 +P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 +P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 +8 +Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.88 0.0 2.88 0.0 -0.0 -0.0 +In 0.0 2.88 2.88 -0.0 0.0 0.0 +In 2.88 2.88 0.0 -0.0 -0.0 0.0 +P 1.44 1.44 4.32 0.0 0.0 0.0 +P 4.32 1.44 1.44 0.0 0.0 0.0 +P 1.44 4.32 1.44 -0.0 0.0 0.0 +P 4.32 4.32 4.32 0.0 0.0 -0.0 +8 +Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.885 0.0 2.885 -0.0 -0.0 -0.0 +In 0.0 2.885 2.885 0.0 -0.0 0.0 +In 2.885 2.885 0.0 -0.0 0.0 -0.0 +P 1.4425 1.4425 4.3275 0.0 0.0 0.0 +P 4.3275 1.4425 1.4425 0.0 0.0 0.0 +P 1.4425 4.3275 1.4425 0.0 0.0 0.0 +P 4.3275 4.3275 4.3275 0.0 0.0 0.0 +8 +Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.89 0.0 2.89 0.0 -0.0 0.0 +In 0.0 2.89 2.89 -0.0 -0.0 0.0 +In 2.89 2.89 0.0 -0.0 0.0 0.0 +P 1.445 1.445 4.335 0.0 0.0 -0.0 +P 4.335 1.445 1.445 -0.0 -0.0 -0.0 +P 1.445 4.335 1.445 -0.0 0.0 -0.0 +P 4.335 4.335 4.335 -0.0 0.0 -0.0 +8 +Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.895 0.0 2.895 -0.0 0.0 0.0 +In 0.0 2.895 2.895 0.0 -0.0 0.0 +In 2.895 2.895 0.0 0.0 0.0 -0.0 +P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 +P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 +P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 +P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9 0.0 2.9 0.0 0.0 0.0 +In 0.0 2.9 2.9 0.0 -0.0 0.0 +In 2.9 2.9 0.0 0.0 -0.0 0.0 +P 1.45 1.45 4.35 -0.0 0.0 -0.0 +P 4.35 1.45 1.45 -0.0 0.0 -0.0 +P 1.45 4.35 1.45 -0.0 -0.0 -0.0 +P 4.35 4.35 4.35 -0.0 -0.0 -0.0 +8 +Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.905 0.0 2.905 -0.0 0.0 -0.0 +In 0.0 2.905 2.905 0.0 0.0 -0.0 +In 2.905 2.905 0.0 -0.0 -0.0 -0.0 +P 1.4525 1.4525 4.3575 0.0 0.0 0.0 +P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 +P 1.4525 4.3575 1.4525 0.0 0.0 0.0 +P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.9 0.0 2.9 -0.0 0.0 0.0 +In 0.0 2.9 2.9 -0.0 -0.0 -0.0 +In 2.9 2.9 0.0 0.0 0.0 0.0 +P 2.9 2.9 2.9 -0.0 -0.0 -0.0 +P 2.9 0.0 0.0 -0.0 0.0 -0.0 +P 0.0 2.9 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.9 -0.0 0.0 -0.0 +8 +Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.91 0.0 2.91 -0.0 0.0 0.0 +In 0.0 2.91 2.91 -0.0 0.0 -0.0 +In 2.91 2.91 0.0 0.0 -0.0 0.0 +P 1.455 1.455 4.365 0.0 -0.0 -0.0 +P 4.365 1.455 1.455 0.0 -0.0 -0.0 +P 1.455 4.365 1.455 0.0 -0.0 -0.0 +P 4.365 4.365 4.365 0.0 -0.0 -0.0 +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 +8 +Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92 0.0 2.92 0.0 -0.0 0.0 +In 0.0 2.92 2.92 -0.0 -0.0 -0.0 +In 2.92 2.92 0.0 -0.0 0.0 -0.0 +P 1.46 1.46 4.38 0.0 -0.0 0.0 +P 4.38 1.46 1.46 0.0 -0.0 -0.0 +P 1.46 4.38 1.46 0.0 -0.0 -0.0 +P 4.38 4.38 4.38 0.0 0.0 0.0 +8 +Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.925 0.0 2.925 -0.0 -0.0 -0.0 +In 0.0 2.925 2.925 -0.0 -0.0 -0.0 +In 2.925 2.925 0.0 -0.0 0.0 -0.0 +P 1.4625 1.4625 4.3875 0.0 0.0 0.0 +P 4.3875 1.4625 1.4625 0.0 0.0 0.0 +P 1.4625 4.3875 1.4625 0.0 0.0 0.0 +P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 +8 +Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93 0.0 2.93 0.0 -0.0 -0.0 +In 0.0 2.93 2.93 0.0 -0.0 0.0 +In 2.93 2.93 0.0 0.0 -0.0 0.0 +P 1.465 1.465 4.395 0.0 0.0 0.0 +P 4.395 1.465 1.465 -0.0 -0.0 -0.0 +P 1.465 4.395 1.465 -0.0 0.0 -0.0 +P 4.395 4.395 4.395 -0.0 0.0 -0.0 +8 +Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.935 0.0 2.935 -0.0 0.0 -0.0 +In 0.0 2.935 2.935 -0.0 0.0 -0.0 +In 2.935 2.935 0.0 0.0 -0.0 -0.0 +P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 +P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 +P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 +P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 +8 +Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.94 0.0 2.94 0.0 0.0 -0.0 +In 0.0 2.94 2.94 0.0 0.0 0.0 +In 2.94 2.94 0.0 0.0 0.0 0.0 +P 1.47 1.47 4.41 -0.0 -0.0 0.0 +P 4.41 1.47 1.47 -0.0 -0.0 -0.0 +P 1.47 4.41 1.47 -0.0 0.0 -0.0 +P 4.41 4.41 4.41 0.0 0.0 0.0 +8 +Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.945 0.0 2.945 -0.0 -0.0 -0.0 +In 0.0 2.945 2.945 0.0 -0.0 0.0 +In 2.945 2.945 0.0 0.0 0.0 0.0 +P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 +P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 +P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 +P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 -0.0 +In 0.0 2.95 2.95 0.0 -0.0 0.0 +In 2.95 2.95 0.0 0.0 -0.0 0.0 +P 1.475 1.475 4.425 -0.0 0.0 -0.0 +P 4.425 1.475 1.475 -0.0 0.0 -0.0 +P 1.475 4.425 1.475 -0.0 0.0 -0.0 +P 4.425 4.425 4.425 -0.0 0.0 -0.0 +8 +Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.955 0.0 2.955 -0.0 0.0 -0.0 +In 0.0 2.955 2.955 -0.0 0.0 -0.0 +In 2.955 2.955 0.0 -0.0 0.0 -0.0 +P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 +P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 +P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 +P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 0.0 +In 0.0 2.95 2.95 0.0 -0.0 -0.0 +In 2.95 2.95 0.0 -0.0 0.0 -0.0 +P 2.95 2.95 2.95 0.0 -0.0 -0.0 +P 2.95 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.95 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.95 0.0 -0.0 0.0 +8 +Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.96 0.0 2.96 -0.0 0.0 0.0 +In 0.0 2.96 2.96 -0.0 -0.0 -0.0 +In 2.96 2.96 0.0 0.0 0.0 -0.0 +P 1.48 1.48 4.44 0.0 0.0 -0.0 +P 4.44 1.48 1.48 0.0 0.0 0.0 +P 1.48 4.44 1.48 0.0 0.0 -0.0 +P 4.44 4.44 4.44 -0.0 -0.0 0.0 +8 +Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.965 0.0 2.965 0.0 -0.0 -0.0 +In 0.0 2.965 2.965 -0.0 -0.0 0.0 +In 2.965 2.965 0.0 -0.0 -0.0 -0.0 +P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 +P 4.4475 1.4825 1.4825 0.0 0.0 0.0 +P 1.4825 4.4475 1.4825 0.0 0.0 0.0 +P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 +8 +Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.97 0.0 2.97 -0.0 -0.0 -0.0 +In 0.0 2.97 2.97 0.0 -0.0 -0.0 +In 2.97 2.97 0.0 -0.0 -0.0 0.0 +P 1.485 1.485 4.455 -0.0 0.0 0.0 +P 4.455 1.485 1.485 0.0 -0.0 0.0 +P 1.485 4.455 1.485 0.0 -0.0 0.0 +P 4.455 4.455 4.455 0.0 0.0 0.0 +8 +Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.975 0.0 2.975 -0.0 0.0 -0.0 +In 0.0 2.975 2.975 -0.0 0.0 -0.0 +In 2.975 2.975 0.0 0.0 -0.0 -0.0 +P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 +P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 +P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 +P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 +8 +Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.98 0.0 2.98 -0.0 0.0 0.0 +In 0.0 2.98 2.98 -0.0 -0.0 -0.0 +In 2.98 2.98 0.0 0.0 -0.0 -0.0 +P 1.49 1.49 4.47 0.0 0.0 0.0 +P 4.47 1.49 1.49 0.0 0.0 0.0 +P 1.49 4.47 1.49 0.0 0.0 0.0 +P 4.47 4.47 4.47 0.0 0.0 0.0 +8 +Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.985 0.0 2.985 0.0 -0.0 0.0 +In 0.0 2.985 2.985 -0.0 0.0 0.0 +In 2.985 2.985 0.0 0.0 -0.0 0.0 +P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 +P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 +P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 +P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 +8 +Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99 0.0 2.99 -0.0 0.0 -0.0 +In 0.0 2.99 2.99 0.0 0.0 -0.0 +In 2.99 2.99 0.0 -0.0 -0.0 0.0 +P 1.495 1.495 4.485 0.0 -0.0 0.0 +P 4.485 1.495 1.495 -0.0 -0.0 0.0 +P 1.495 4.485 1.495 0.0 -0.0 0.0 +P 4.485 4.485 4.485 0.0 -0.0 0.0 +8 +Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.995 0.0 2.995 -0.0 0.0 -0.0 +In 0.0 2.995 2.995 -0.0 -0.0 0.0 +In 2.995 2.995 0.0 -0.0 0.0 0.0 +P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 +P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 +P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 +P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0 0.0 3.0 -0.0 -0.0 -0.0 +In 0.0 3.0 3.0 -0.0 0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 1.5 1.5 4.5 0.0 -0.0 0.0 +P 4.5 1.5 1.5 0.0 -0.0 0.0 +P 1.5 4.5 1.5 0.0 -0.0 0.0 +P 4.5 4.5 4.5 0.0 -0.0 0.0 +8 +Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.005 0.0 3.005 -0.0 -0.0 -0.0 +In 0.0 3.005 3.005 0.0 -0.0 -0.0 +In 3.005 3.005 0.0 0.0 0.0 -0.0 +P 1.5025 1.5025 4.5075 0.0 0.0 0.0 +P 4.5075 1.5025 1.5025 0.0 0.0 0.0 +P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 +P 4.5075 4.5075 4.5075 0.0 0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.0 0.0 3.0 -0.0 0.0 0.0 +In 0.0 3.0 3.0 -0.0 -0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 3.0 3.0 3.0 0.0 0.0 0.0 +P 3.0 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.0 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.0 0.0 0.0 0.0 +8 +Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.01 0.0 3.01 -0.0 0.0 -0.0 +In 0.0 3.01 3.01 -0.0 0.0 0.0 +In 3.01 3.01 0.0 -0.0 -0.0 -0.0 +P 1.505 1.505 4.515 -0.0 0.0 -0.0 +P 4.515 1.505 1.505 -0.0 0.0 0.0 +P 1.505 4.515 1.505 -0.0 0.0 0.0 +P 4.515 4.515 4.515 -0.0 0.0 -0.0 +8 +Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.015 0.0 3.015 -0.0 0.0 -0.0 +In 0.0 3.015 3.015 -0.0 0.0 -0.0 +In 3.015 3.015 0.0 -0.0 -0.0 -0.0 +P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 +P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 +P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 +P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 +8 +Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.02 0.0 3.02 -0.0 -0.0 -0.0 +In 0.0 3.02 3.02 -0.0 -0.0 0.0 +In 3.02 3.02 0.0 -0.0 0.0 0.0 +P 1.51 1.51 4.53 0.0 -0.0 0.0 +P 4.53 1.51 1.51 0.0 -0.0 0.0 +P 1.51 4.53 1.51 0.0 -0.0 0.0 +P 4.53 4.53 4.53 0.0 -0.0 0.0 +8 +Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.025 0.0 3.025 0.0 0.0 -0.0 +In 0.0 3.025 3.025 0.0 0.0 -0.0 +In 3.025 3.025 0.0 -0.0 -0.0 -0.0 +P 1.5125 1.5125 4.5375 0.0 0.0 0.0 +P 4.5375 1.5125 1.5125 0.0 0.0 0.0 +P 1.5125 4.5375 1.5125 0.0 0.0 0.0 +P 4.5375 4.5375 4.5375 0.0 0.0 0.0 +8 +Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.03 0.0 3.03 0.0 0.0 -0.0 +In 0.0 3.03 3.03 -0.0 0.0 -0.0 +In 3.03 3.03 0.0 -0.0 0.0 0.0 +P 1.515 1.515 4.545 0.0 -0.0 0.0 +P 4.545 1.515 1.515 0.0 0.0 0.0 +P 1.515 4.545 1.515 0.0 -0.0 0.0 +P 4.545 4.545 4.545 0.0 -0.0 0.0 +8 +Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.035 0.0 3.035 0.0 -0.0 0.0 +In 0.0 3.035 3.035 0.0 -0.0 0.0 +In 3.035 3.035 0.0 0.0 0.0 0.0 +P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 +P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 +P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 +P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 +8 +Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.04 0.0 3.04 0.0 -0.0 0.0 +In 0.0 3.04 3.04 -0.0 -0.0 -0.0 +In 3.04 3.04 0.0 -0.0 0.0 0.0 +P 1.52 1.52 4.56 0.0 -0.0 0.0 +P 4.56 1.52 1.52 0.0 -0.0 0.0 +P 1.52 4.56 1.52 0.0 -0.0 0.0 +P 4.56 4.56 4.56 0.0 0.0 0.0 +8 +Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.045 0.0 3.045 0.0 -0.0 0.0 +In 0.0 3.045 3.045 0.0 -0.0 0.0 +In 3.045 3.045 0.0 0.0 -0.0 -0.0 +P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 +P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 +P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 +P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.05 0.0 3.05 -0.0 0.0 -0.0 +In 0.0 3.05 3.05 -0.0 0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 -0.0 +P 1.525 1.525 4.575 0.0 -0.0 0.0 +P 4.575 1.525 1.525 0.0 -0.0 0.0 +P 1.525 4.575 1.525 0.0 -0.0 0.0 +P 4.575 4.575 4.575 0.0 -0.0 0.0 +8 +Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.055 0.0 3.055 -0.0 -0.0 0.0 +In 0.0 3.055 3.055 0.0 0.0 0.0 +In 3.055 3.055 0.0 0.0 0.0 0.0 +P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 +P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 +P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 +P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05 0.0 3.05 0.0 -0.0 -0.0 +In 0.0 3.05 3.05 0.0 -0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 0.0 +P 3.05 3.05 3.05 0.0 -0.0 0.0 +P 3.05 0.0 0.0 0.0 -0.0 0.0 +P 0.0 3.05 0.0 0.0 -0.0 0.0 +P 0.0 0.0 3.05 0.0 -0.0 0.0 +8 +Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06 0.0 3.06 0.0 0.0 -0.0 +In 0.0 3.06 3.06 -0.0 0.0 -0.0 +In 3.06 3.06 0.0 -0.0 -0.0 -0.0 +P 1.53 1.53 4.59 0.0 0.0 0.0 +P 4.59 1.53 1.53 0.0 0.0 0.0 +P 1.53 4.59 1.53 0.0 0.0 0.0 +P 4.59 4.59 4.59 0.0 0.0 0.0 +8 +Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.065 0.0 3.065 -0.0 0.0 0.0 +In 0.0 3.065 3.065 -0.0 0.0 -0.0 +In 3.065 3.065 0.0 0.0 0.0 -0.0 +P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 +P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 +P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 +P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 +8 +Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.07 0.0 3.07 0.0 -0.0 -0.0 +In 0.0 3.07 3.07 -0.0 0.0 -0.0 +In 3.07 3.07 0.0 0.0 0.0 -0.0 +P 1.535 1.535 4.605 -0.0 -0.0 0.0 +P 4.605 1.535 1.535 0.0 -0.0 0.0 +P 1.535 4.605 1.535 0.0 -0.0 0.0 +P 4.605 4.605 4.605 -0.0 0.0 0.0 +8 +Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.075 0.0 3.075 0.0 0.0 0.0 +In 0.0 3.075 3.075 -0.0 0.0 0.0 +In 3.075 3.075 0.0 -0.0 0.0 -0.0 +P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 +P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 +P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 +P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 +8 +Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08 0.0 3.08 0.0 -0.0 0.0 +In 0.0 3.08 3.08 0.0 0.0 0.0 +In 3.08 3.08 0.0 -0.0 -0.0 0.0 +P 1.54 1.54 4.62 -0.0 -0.0 -0.0 +P 4.62 1.54 1.54 -0.0 -0.0 -0.0 +P 1.54 4.62 1.54 -0.0 -0.0 -0.0 +P 4.62 4.62 4.62 -0.0 -0.0 -0.0 +8 +Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.085 0.0 3.085 -0.0 -0.0 0.0 +In 0.0 3.085 3.085 0.0 0.0 0.0 +In 3.085 3.085 0.0 0.0 0.0 0.0 +P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 +P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 +P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 +P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 +8 +Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.09 0.0 3.09 -0.0 0.0 -0.0 +In 0.0 3.09 3.09 -0.0 -0.0 -0.0 +In 3.09 3.09 0.0 -0.0 -0.0 -0.0 +P 1.545 1.545 4.635 0.0 0.0 0.0 +P 4.635 1.545 1.545 0.0 0.0 0.0 +P 1.545 4.635 1.545 0.0 0.0 0.0 +P 4.635 4.635 4.635 0.0 0.0 0.0 +8 +Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.095 0.0 3.095 -0.0 -0.0 0.0 +In 0.0 3.095 3.095 0.0 -0.0 0.0 +In 3.095 3.095 0.0 0.0 -0.0 -0.0 +P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 +P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 +P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 +P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.1 0.0 3.1 0.0 0.0 -0.0 +In 0.0 3.1 3.1 -0.0 0.0 -0.0 +In 3.1 3.1 0.0 -0.0 -0.0 -0.0 +P 1.55 1.55 4.65 -0.0 0.0 0.0 +P 4.65 1.55 1.55 -0.0 0.0 0.0 +P 1.55 4.65 1.55 -0.0 0.0 -0.0 +P 4.65 4.65 4.65 -0.0 0.0 0.0 +8 +Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.105 0.0 3.105 0.0 0.0 0.0 +In 0.0 3.105 3.105 0.0 0.0 -0.0 +In 3.105 3.105 0.0 -0.0 0.0 -0.0 +P 1.5525 1.5525 4.6575 0.0 0.0 0.0 +P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 +P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 +P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1 0.0 3.1 -0.0 0.0 -0.0 +In 0.0 3.1 3.1 0.0 -0.0 0.0 +In 3.1 3.1 0.0 0.0 0.0 -0.0 +P 3.1 3.1 3.1 -0.0 -0.0 0.0 +P 3.1 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 3.1 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.1 -0.0 -0.0 0.0 +8 +Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.11 0.0 3.11 0.0 -0.0 0.0 +In 0.0 3.11 3.11 0.0 -0.0 -0.0 +In 3.11 3.11 0.0 0.0 -0.0 -0.0 +P 1.555 1.555 4.665 -0.0 0.0 -0.0 +P 4.665 1.555 1.555 -0.0 0.0 -0.0 +P 1.555 4.665 1.555 -0.0 0.0 -0.0 +P 4.665 4.665 4.665 -0.0 0.0 -0.0 +8 +Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.115 0.0 3.115 0.0 0.0 0.0 +In 0.0 3.115 3.115 -0.0 -0.0 -0.0 +In 3.115 3.115 0.0 -0.0 -0.0 0.0 +P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 +P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 +P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 +P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 +8 +Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.12 0.0 3.12 -0.0 0.0 -0.0 +In 0.0 3.12 3.12 -0.0 -0.0 -0.0 +In 3.12 3.12 0.0 -0.0 -0.0 -0.0 +P 1.56 1.56 4.68 0.0 0.0 0.0 +P 4.68 1.56 1.56 0.0 0.0 0.0 +P 1.56 4.68 1.56 0.0 0.0 0.0 +P 4.68 4.68 4.68 0.0 0.0 0.0 +8 +Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.125 0.0 3.125 0.0 0.0 0.0 +In 0.0 3.125 3.125 0.0 0.0 -0.0 +In 3.125 3.125 0.0 -0.0 -0.0 -0.0 +P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 +P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 +P 1.5625 4.6875 1.5625 0.0 0.0 0.0 +P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 +8 +Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.13 0.0 3.13 -0.0 0.0 0.0 +In 0.0 3.13 3.13 -0.0 0.0 0.0 +In 3.13 3.13 0.0 0.0 0.0 0.0 +P 1.565 1.565 4.695 -0.0 -0.0 -0.0 +P 4.695 1.565 1.565 -0.0 -0.0 -0.0 +P 1.565 4.695 1.565 -0.0 -0.0 -0.0 +P 4.695 4.695 4.695 -0.0 -0.0 -0.0 +8 +Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.135 0.0 3.135 0.0 -0.0 0.0 +In 0.0 3.135 3.135 0.0 0.0 0.0 +In 3.135 3.135 0.0 -0.0 -0.0 -0.0 +P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 +P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 +P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 +P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 +8 +Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.14 0.0 3.14 -0.0 0.0 0.0 +In 0.0 3.14 3.14 -0.0 0.0 -0.0 +In 3.14 3.14 0.0 -0.0 -0.0 -0.0 +P 1.57 1.57 4.71 0.0 -0.0 0.0 +P 4.71 1.57 1.57 0.0 -0.0 0.0 +P 1.57 4.71 1.57 0.0 -0.0 0.0 +P 4.71 4.71 4.71 0.0 -0.0 0.0 +8 +Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.145 0.0 3.145 -0.0 0.0 -0.0 +In 0.0 3.145 3.145 0.0 0.0 0.0 +In 3.145 3.145 0.0 -0.0 -0.0 -0.0 +P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 +P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 +P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 +P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.15 0.0 3.15 -0.0 -0.0 -0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 -0.0 0.0 0.0 +P 1.575 1.575 4.725 -0.0 -0.0 0.0 +P 4.725 1.575 1.575 -0.0 -0.0 -0.0 +P 1.575 4.725 1.575 -0.0 -0.0 0.0 +P 4.725 4.725 4.725 -0.0 -0.0 -0.0 +8 +Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.155 0.0 3.155 -0.0 -0.0 -0.0 +In 0.0 3.155 3.155 0.0 -0.0 -0.0 +In 3.155 3.155 0.0 -0.0 -0.0 -0.0 +P 1.5775 1.5775 4.7325 0.0 0.0 0.0 +P 4.7325 1.5775 1.5775 0.0 0.0 0.0 +P 1.5775 4.7325 1.5775 0.0 0.0 0.0 +P 4.7325 4.7325 4.7325 0.0 0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.15 0.0 3.15 0.0 0.0 0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 0.0 0.0 -0.0 +P 3.15 3.15 3.15 -0.0 -0.0 -0.0 +P 3.15 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.15 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.15 -0.0 -0.0 -0.0 +8 +Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.16 0.0 3.16 -0.0 0.0 0.0 +In 0.0 3.16 3.16 0.0 0.0 0.0 +In 3.16 3.16 0.0 0.0 -0.0 0.0 +P 1.58 1.58 4.74 -0.0 -0.0 -0.0 +P 4.74 1.58 1.58 -0.0 -0.0 -0.0 +P 1.58 4.74 1.58 -0.0 -0.0 -0.0 +P 4.74 4.74 4.74 -0.0 -0.0 -0.0 +8 +Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.165 0.0 3.165 0.0 0.0 0.0 +In 0.0 3.165 3.165 -0.0 0.0 -0.0 +In 3.165 3.165 0.0 -0.0 0.0 -0.0 +P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 +P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 +P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 +P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 +8 +Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.17 0.0 3.17 -0.0 0.0 -0.0 +In 0.0 3.17 3.17 -0.0 0.0 -0.0 +In 3.17 3.17 0.0 0.0 0.0 -0.0 +P 1.585 1.585 4.755 0.0 -0.0 0.0 +P 4.755 1.585 1.585 0.0 -0.0 0.0 +P 1.585 4.755 1.585 0.0 -0.0 0.0 +P 4.755 4.755 4.755 0.0 -0.0 0.0 +8 +Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.175 0.0 3.175 -0.0 -0.0 -0.0 +In 0.0 3.175 3.175 -0.0 0.0 -0.0 +In 3.175 3.175 0.0 -0.0 0.0 -0.0 +P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 +P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 +P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 +P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 +8 +Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18 0.0 3.18 0.0 0.0 -0.0 +In 0.0 3.18 3.18 -0.0 0.0 -0.0 +In 3.18 3.18 0.0 -0.0 0.0 -0.0 +P 1.59 1.59 4.77 0.0 -0.0 0.0 +P 4.77 1.59 1.59 0.0 -0.0 0.0 +P 1.59 4.77 1.59 0.0 -0.0 0.0 +P 4.77 4.77 4.77 0.0 -0.0 0.0 +8 +Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.185 0.0 3.185 0.0 -0.0 -0.0 +In 0.0 3.185 3.185 0.0 0.0 0.0 +In 3.185 3.185 0.0 -0.0 -0.0 0.0 +P 1.5925 1.5925 4.7775 0.0 0.0 0.0 +P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 +P 1.5925 4.7775 1.5925 0.0 0.0 0.0 +P 4.7775 4.7775 4.7775 0.0 0.0 0.0 +8 +Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.19 0.0 3.19 0.0 0.0 0.0 +In 0.0 3.19 3.19 0.0 0.0 0.0 +In 3.19 3.19 0.0 -0.0 -0.0 0.0 +P 1.595 1.595 4.785 -0.0 -0.0 -0.0 +P 4.785 1.595 1.595 -0.0 -0.0 -0.0 +P 1.595 4.785 1.595 -0.0 -0.0 -0.0 +P 4.785 4.785 4.785 -0.0 0.0 -0.0 +8 +Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.195 0.0 3.195 -0.0 -0.0 0.0 +In 0.0 3.195 3.195 0.0 -0.0 0.0 +In 3.195 3.195 0.0 -0.0 0.0 0.0 +P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 +P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 +P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 +P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.2 0.0 3.2 -0.0 -0.0 -0.0 +In 0.0 3.2 3.2 0.0 0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 0.0 +P 1.6 1.6 4.8 -0.0 -0.0 0.0 +P 4.8 1.6 1.6 -0.0 -0.0 -0.0 +P 1.6 4.8 1.6 -0.0 0.0 -0.0 +P 4.8 4.8 4.8 -0.0 -0.0 0.0 +8 +Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.205 0.0 3.205 -0.0 0.0 -0.0 +In 0.0 3.205 3.205 -0.0 0.0 -0.0 +In 3.205 3.205 0.0 -0.0 -0.0 -0.0 +P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 +P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 +P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 +P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.2 0.0 3.2 0.0 0.0 0.0 +In 0.0 3.2 3.2 -0.0 -0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 -0.0 +P 3.2 3.2 3.2 -0.0 -0.0 -0.0 +P 3.2 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.2 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.2 -0.0 -0.0 -0.0 +8 +Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.21 0.0 3.21 -0.0 -0.0 0.0 +In 0.0 3.21 3.21 -0.0 0.0 -0.0 +In 3.21 3.21 0.0 0.0 0.0 0.0 +P 1.605 1.605 4.815 0.0 -0.0 -0.0 +P 4.815 1.605 1.605 0.0 -0.0 -0.0 +P 1.605 4.815 1.605 0.0 -0.0 -0.0 +P 4.815 4.815 4.815 0.0 -0.0 -0.0 +8 +Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.215 0.0 3.215 0.0 -0.0 0.0 +In 0.0 3.215 3.215 0.0 -0.0 0.0 +In 3.215 3.215 0.0 0.0 -0.0 0.0 +P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 +P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 +P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 +P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 +8 +Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.22 0.0 3.22 0.0 -0.0 0.0 +In 0.0 3.22 3.22 0.0 -0.0 0.0 +In 3.22 3.22 0.0 0.0 0.0 -0.0 +P 1.61 1.61 4.83 -0.0 0.0 -0.0 +P 4.83 1.61 1.61 -0.0 -0.0 -0.0 +P 1.61 4.83 1.61 -0.0 0.0 -0.0 +P 4.83 4.83 4.83 -0.0 0.0 -0.0 +8 +Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.225 0.0 3.225 -0.0 -0.0 -0.0 +In 0.0 3.225 3.225 -0.0 0.0 -0.0 +In 3.225 3.225 0.0 0.0 -0.0 -0.0 +P 1.6125 1.6125 4.8375 0.0 0.0 0.0 +P 4.8375 1.6125 1.6125 0.0 0.0 0.0 +P 1.6125 4.8375 1.6125 0.0 0.0 0.0 +P 4.8375 4.8375 4.8375 0.0 0.0 0.0 +8 +Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.23 0.0 3.23 0.0 -0.0 -0.0 +In 0.0 3.23 3.23 -0.0 -0.0 -0.0 +In 3.23 3.23 0.0 0.0 -0.0 0.0 +P 1.615 1.615 4.845 -0.0 0.0 0.0 +P 4.845 1.615 1.615 0.0 0.0 0.0 +P 1.615 4.845 1.615 0.0 0.0 0.0 +P 4.845 4.845 4.845 0.0 0.0 0.0 +8 +Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.235 0.0 3.235 0.0 -0.0 -0.0 +In 0.0 3.235 3.235 0.0 0.0 0.0 +In 3.235 3.235 0.0 -0.0 0.0 0.0 +P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 +P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 +P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 +P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 +8 +Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24 0.0 3.24 0.0 -0.0 -0.0 +In 0.0 3.24 3.24 0.0 -0.0 0.0 +In 3.24 3.24 0.0 0.0 -0.0 0.0 +P 1.62 1.62 4.86 -0.0 0.0 -0.0 +P 4.86 1.62 1.62 -0.0 0.0 -0.0 +P 1.62 4.86 1.62 -0.0 0.0 -0.0 +P 4.86 4.86 4.86 -0.0 0.0 -0.0 +8 +Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.245 0.0 3.245 -0.0 -0.0 0.0 +In 0.0 3.245 3.245 0.0 -0.0 0.0 +In 3.245 3.245 0.0 -0.0 -0.0 -0.0 +P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 +P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 +P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 +P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 0.0 0.0 0.0 +In 0.0 3.25 3.25 -0.0 0.0 0.0 +In 3.25 3.25 0.0 0.0 0.0 -0.0 +P 1.625 1.625 4.875 -0.0 -0.0 -0.0 +P 4.875 1.625 1.625 -0.0 -0.0 -0.0 +P 1.625 4.875 1.625 -0.0 -0.0 -0.0 +P 4.875 4.875 4.875 -0.0 -0.0 -0.0 +8 +Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.255 0.0 3.255 0.0 0.0 0.0 +In 0.0 3.255 3.255 0.0 0.0 0.0 +In 3.255 3.255 0.0 0.0 0.0 0.0 +P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 +P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 +P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 +P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 -0.0 0.0 -0.0 +In 0.0 3.25 3.25 0.0 -0.0 0.0 +In 3.25 3.25 0.0 -0.0 0.0 0.0 +P 3.25 3.25 3.25 0.0 0.0 -0.0 +P 3.25 0.0 0.0 0.0 0.0 -0.0 +P 0.0 3.25 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 3.25 0.0 0.0 -0.0 +8 +Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.26 0.0 3.26 -0.0 -0.0 -0.0 +In 0.0 3.26 3.26 -0.0 -0.0 -0.0 +In 3.26 3.26 0.0 -0.0 0.0 -0.0 +P 1.63 1.63 4.89 0.0 0.0 0.0 +P 4.89 1.63 1.63 0.0 0.0 0.0 +P 1.63 4.89 1.63 0.0 0.0 0.0 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0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.275 0.0 3.275 0.0 -0.0 0.0 +In 0.0 3.275 3.275 0.0 -0.0 0.0 +In 3.275 3.275 0.0 0.0 -0.0 0.0 +P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 +P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 +P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 +P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 +8 +Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.28 0.0 3.28 0.0 0.0 0.0 +In 0.0 3.28 3.28 -0.0 -0.0 -0.0 +In 3.28 3.28 0.0 0.0 -0.0 -0.0 +P 1.64 1.64 4.92 0.0 0.0 0.0 +P 4.92 1.64 1.64 0.0 0.0 0.0 +P 1.64 4.92 1.64 0.0 -0.0 0.0 +P 4.92 4.92 4.92 0.0 -0.0 0.0 +8 +Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.285 0.0 3.285 0.0 -0.0 -0.0 +In 0.0 3.285 3.285 -0.0 0.0 0.0 +In 3.285 3.285 0.0 -0.0 -0.0 0.0 +P 1.6425 1.6425 4.9275 0.0 0.0 0.0 +P 4.9275 1.6425 1.6425 0.0 0.0 0.0 +P 1.6425 4.9275 1.6425 0.0 0.0 0.0 +P 4.9275 4.9275 4.9275 0.0 0.0 0.0 +8 +Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.29 0.0 3.29 -0.0 0.0 0.0 +In 0.0 3.29 3.29 -0.0 -0.0 -0.0 +In 3.29 3.29 0.0 0.0 0.0 -0.0 +P 1.645 1.645 4.935 0.0 0.0 0.0 +P 4.935 1.645 1.645 0.0 0.0 0.0 +P 1.645 4.935 1.645 0.0 -0.0 0.0 +P 4.935 4.935 4.935 0.0 0.0 0.0 +8 +Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.295 0.0 3.295 0.0 0.0 0.0 +In 0.0 3.295 3.295 -0.0 0.0 0.0 +In 3.295 3.295 0.0 0.0 -0.0 0.0 +P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 +P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 +P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 +P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 0.0 -0.0 +In 3.3 3.3 0.0 0.0 0.0 0.0 +P 1.65 1.65 4.95 -0.0 0.0 -0.0 +P 4.95 1.65 1.65 -0.0 -0.0 -0.0 +P 1.65 4.95 1.65 -0.0 -0.0 -0.0 +P 4.95 4.95 4.95 -0.0 -0.0 -0.0 +8 +Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.305 0.0 3.305 0.0 -0.0 0.0 +In 0.0 3.305 3.305 -0.0 0.0 -0.0 +In 3.305 3.305 0.0 -0.0 0.0 0.0 +P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 +P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 +P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 +P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 -0.0 -0.0 +In 3.3 3.3 0.0 0.0 -0.0 0.0 +P 3.3 3.3 3.3 -0.0 -0.0 -0.0 +P 3.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.3 -0.0 -0.0 0.0 +8 +Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.31 0.0 3.31 -0.0 0.0 0.0 +In 0.0 3.31 3.31 -0.0 0.0 0.0 +In 3.31 3.31 0.0 0.0 0.0 0.0 +P 1.655 1.655 4.965 -0.0 -0.0 -0.0 +P 4.965 1.655 1.655 0.0 -0.0 -0.0 +P 1.655 4.965 1.655 -0.0 -0.0 -0.0 +P 4.965 4.965 4.965 -0.0 -0.0 -0.0 +8 +Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.315 0.0 3.315 -0.0 -0.0 -0.0 +In 0.0 3.315 3.315 -0.0 -0.0 0.0 +In 3.315 3.315 0.0 -0.0 0.0 -0.0 +P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 +P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 +P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 +P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 +8 +Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.32 0.0 3.32 -0.0 -0.0 0.0 +In 0.0 3.32 3.32 -0.0 -0.0 -0.0 +In 3.32 3.32 0.0 0.0 0.0 -0.0 +P 1.66 1.66 4.98 0.0 0.0 0.0 +P 4.98 1.66 1.66 0.0 0.0 0.0 +P 1.66 4.98 1.66 0.0 -0.0 0.0 +P 4.98 4.98 4.98 0.0 -0.0 0.0 +8 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.335 0.0 3.335 -0.0 -0.0 0.0 +In 0.0 3.335 3.335 -0.0 0.0 0.0 +In 3.335 3.335 0.0 0.0 0.0 0.0 +P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 +P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 +P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 +P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 +8 +Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.34 0.0 3.34 -0.0 0.0 -0.0 +In 0.0 3.34 3.34 0.0 -0.0 0.0 +In 3.34 3.34 0.0 0.0 0.0 -0.0 +P 1.67 1.67 5.01 -0.0 0.0 0.0 +P 5.01 1.67 1.67 -0.0 0.0 0.0 +P 1.67 5.01 1.67 -0.0 0.0 0.0 +P 5.01 5.01 5.01 -0.0 0.0 0.0 +8 +Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.345 0.0 3.345 -0.0 -0.0 0.0 +In 0.0 3.345 3.345 0.0 0.0 -0.0 +In 3.345 3.345 0.0 0.0 0.0 0.0 +P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 +P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 +P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 +P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.35 0.0 3.35 0.0 0.0 -0.0 +In 0.0 3.35 3.35 -0.0 -0.0 0.0 +In 3.35 3.35 0.0 -0.0 0.0 -0.0 +P 1.675 1.675 5.025 0.0 -0.0 0.0 +P 5.025 1.675 1.675 0.0 -0.0 0.0 +P 1.675 5.025 1.675 0.0 -0.0 0.0 +P 5.025 5.025 5.025 0.0 -0.0 0.0 +8 +Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.355 0.0 3.355 -0.0 -0.0 0.0 +In 0.0 3.355 3.355 -0.0 0.0 0.0 +In 3.355 3.355 0.0 -0.0 0.0 -0.0 +P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 +P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 +P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 +P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.35 0.0 3.35 0.0 -0.0 -0.0 +In 0.0 3.35 3.35 0.0 -0.0 -0.0 +In 3.35 3.35 0.0 -0.0 0.0 0.0 +P 3.35 3.35 3.35 0.0 0.0 0.0 +P 3.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.35 0.0 0.0 0.0 +8 +Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.36 0.0 3.36 -0.0 0.0 0.0 +In 0.0 3.36 3.36 -0.0 0.0 -0.0 +In 3.36 3.36 0.0 -0.0 -0.0 -0.0 +P 1.68 1.68 5.04 0.0 0.0 0.0 +P 5.04 1.68 1.68 0.0 -0.0 0.0 +P 1.68 5.04 1.68 0.0 0.0 0.0 +P 5.04 5.04 5.04 0.0 -0.0 0.0 +8 +Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.365 0.0 3.365 -0.0 0.0 0.0 +In 0.0 3.365 3.365 -0.0 -0.0 0.0 +In 3.365 3.365 0.0 0.0 -0.0 0.0 +P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 +P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 +P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 +P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 +8 +Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.37 0.0 3.37 0.0 0.0 0.0 +In 0.0 3.37 3.37 0.0 -0.0 0.0 +In 3.37 3.37 0.0 0.0 0.0 -0.0 +P 1.685 1.685 5.055 -0.0 0.0 -0.0 +P 5.055 1.685 1.685 0.0 -0.0 -0.0 +P 1.685 5.055 1.685 0.0 -0.0 -0.0 +P 5.055 5.055 5.055 -0.0 -0.0 -0.0 +8 +Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.375 0.0 3.375 0.0 -0.0 0.0 +In 0.0 3.375 3.375 -0.0 -0.0 -0.0 +In 3.375 3.375 0.0 0.0 0.0 0.0 +P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 +P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 +P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 +P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 +8 +Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.38 0.0 3.38 -0.0 0.0 -0.0 +In 0.0 3.38 3.38 -0.0 0.0 0.0 +In 3.38 3.38 0.0 -0.0 -0.0 -0.0 +P 1.69 1.69 5.07 0.0 -0.0 -0.0 +P 5.07 1.69 1.69 0.0 -0.0 0.0 +P 1.69 5.07 1.69 0.0 -0.0 -0.0 +P 5.07 5.07 5.07 0.0 -0.0 -0.0 +8 +Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.385 0.0 3.385 0.0 -0.0 0.0 +In 0.0 3.385 3.385 0.0 -0.0 0.0 +In 3.385 3.385 0.0 0.0 -0.0 -0.0 +P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 +P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 +P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 +P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 +8 +Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.39 0.0 3.39 0.0 -0.0 -0.0 +In 0.0 3.39 3.39 0.0 -0.0 0.0 +In 3.39 3.39 0.0 0.0 -0.0 0.0 +P 1.695 1.695 5.085 -0.0 0.0 -0.0 +P 5.085 1.695 1.695 -0.0 0.0 -0.0 +P 1.695 5.085 1.695 -0.0 0.0 -0.0 +P 5.085 5.085 5.085 -0.0 0.0 -0.0 +8 +Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.395 0.0 3.395 0.0 0.0 -0.0 +In 0.0 3.395 3.395 -0.0 0.0 -0.0 +In 3.395 3.395 0.0 0.0 -0.0 -0.0 +P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 +P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 +P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 +P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.4 0.0 3.4 -0.0 0.0 0.0 +In 0.0 3.4 3.4 -0.0 0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 1.7 1.7 5.1 0.0 -0.0 0.0 +P 5.1 1.7 1.7 0.0 -0.0 -0.0 +P 1.7 5.1 1.7 0.0 -0.0 -0.0 +P 5.1 5.1 5.1 0.0 -0.0 0.0 +8 +Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.405 0.0 3.405 0.0 -0.0 -0.0 +In 0.0 3.405 3.405 -0.0 -0.0 -0.0 +In 3.405 3.405 0.0 -0.0 0.0 -0.0 +P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 +P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 +P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 +P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.4 0.0 3.4 -0.0 -0.0 -0.0 +In 0.0 3.4 3.4 -0.0 -0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 3.4 3.4 3.4 -0.0 0.0 0.0 +P 3.4 0.0 0.0 -0.0 0.0 0.0 +P 0.0 3.4 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.4 0.0 0.0 0.0 +8 +Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.41 0.0 3.41 -0.0 -0.0 -0.0 +In 0.0 3.41 3.41 -0.0 0.0 -0.0 +In 3.41 3.41 0.0 -0.0 -0.0 -0.0 +P 1.705 1.705 5.115 0.0 0.0 0.0 +P 5.115 1.705 1.705 0.0 -0.0 0.0 +P 1.705 5.115 1.705 0.0 0.0 0.0 +P 5.115 5.115 5.115 0.0 -0.0 0.0 +8 +Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.415 0.0 3.415 -0.0 0.0 -0.0 +In 0.0 3.415 3.415 -0.0 0.0 -0.0 +In 3.415 3.415 0.0 0.0 0.0 -0.0 +P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 +P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 +P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 +P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 +8 +Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.42 0.0 3.42 0.0 0.0 -0.0 +In 0.0 3.42 3.42 0.0 -0.0 -0.0 +In 3.42 3.42 0.0 0.0 -0.0 0.0 +P 1.71 1.71 5.13 -0.0 0.0 -0.0 +P 5.13 1.71 1.71 -0.0 0.0 -0.0 +P 1.71 5.13 1.71 -0.0 -0.0 -0.0 +P 5.13 5.13 5.13 -0.0 -0.0 -0.0 +8 +Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.425 0.0 3.425 0.0 -0.0 0.0 +In 0.0 3.425 3.425 0.0 -0.0 0.0 +In 3.425 3.425 0.0 -0.0 -0.0 -0.0 +P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 +P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 +P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 +P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 +8 +Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.43 0.0 3.43 0.0 -0.0 -0.0 +In 0.0 3.43 3.43 0.0 -0.0 -0.0 +In 3.43 3.43 0.0 -0.0 0.0 -0.0 +P 1.715 1.715 5.145 0.0 -0.0 0.0 +P 5.145 1.715 1.715 0.0 -0.0 0.0 +P 1.715 5.145 1.715 0.0 -0.0 0.0 +P 5.145 5.145 5.145 0.0 -0.0 0.0 +8 +Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.435 0.0 3.435 -0.0 -0.0 0.0 +In 0.0 3.435 3.435 0.0 0.0 0.0 +In 3.435 3.435 0.0 0.0 0.0 0.0 +P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 +P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 +P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 +P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 +8 +Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.44 0.0 3.44 0.0 0.0 -0.0 +In 0.0 3.44 3.44 0.0 0.0 -0.0 +In 3.44 3.44 0.0 -0.0 -0.0 -0.0 +P 1.72 1.72 5.16 -0.0 0.0 0.0 +P 5.16 1.72 1.72 0.0 -0.0 0.0 +P 1.72 5.16 1.72 -0.0 0.0 -0.0 +P 5.16 5.16 5.16 -0.0 0.0 0.0 +8 +Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.445 0.0 3.445 0.0 -0.0 0.0 +In 0.0 3.445 3.445 0.0 -0.0 0.0 +In 3.445 3.445 0.0 0.0 -0.0 0.0 +P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 +P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 +P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 +P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 0.0 0.0 0.0 +In 0.0 3.45 3.45 -0.0 -0.0 -0.0 +In 3.45 3.45 0.0 0.0 0.0 0.0 +P 1.725 1.725 5.175 -0.0 0.0 -0.0 +P 5.175 1.725 1.725 -0.0 -0.0 -0.0 +P 1.725 5.175 1.725 -0.0 0.0 -0.0 +P 5.175 5.175 5.175 -0.0 -0.0 0.0 +8 +Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.455 0.0 3.455 -0.0 0.0 -0.0 +In 0.0 3.455 3.455 -0.0 0.0 0.0 +In 3.455 3.455 0.0 -0.0 -0.0 -0.0 +P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 +P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 +P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 +P 5.1825 5.1825 5.1825 0.0 0.0 0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 -0.0 -0.0 0.0 +In 0.0 3.45 3.45 -0.0 0.0 0.0 +In 3.45 3.45 0.0 -0.0 0.0 -0.0 +P 3.45 3.45 3.45 -0.0 0.0 -0.0 +P 3.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.45 0.0 0.0 -0.0 +8 +Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.46 0.0 3.46 -0.0 -0.0 0.0 +In 0.0 3.46 3.46 0.0 -0.0 0.0 +In 3.46 3.46 0.0 0.0 0.0 0.0 +P 1.73 1.73 5.19 -0.0 0.0 -0.0 +P 5.19 1.73 1.73 -0.0 0.0 -0.0 +P 1.73 5.19 1.73 -0.0 0.0 -0.0 +P 5.19 5.19 5.19 -0.0 0.0 -0.0 +8 +Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.465 0.0 3.465 0.0 -0.0 0.0 +In 0.0 3.465 3.465 0.0 -0.0 0.0 +In 3.465 3.465 0.0 0.0 -0.0 -0.0 +P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 +P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 +P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 +P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 +8 +Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.47 0.0 3.47 -0.0 0.0 -0.0 +In 0.0 3.47 3.47 -0.0 0.0 -0.0 +In 3.47 3.47 0.0 0.0 0.0 0.0 +P 1.735 1.735 5.205 0.0 -0.0 0.0 +P 5.205 1.735 1.735 -0.0 -0.0 0.0 +P 1.735 5.205 1.735 -0.0 -0.0 0.0 +P 5.205 5.205 5.205 -0.0 -0.0 -0.0 +8 +Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.475 0.0 3.475 -0.0 -0.0 0.0 +In 0.0 3.475 3.475 0.0 -0.0 -0.0 +In 3.475 3.475 0.0 -0.0 0.0 0.0 +P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 +P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 +P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 +P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 +8 +Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.48 0.0 3.48 -0.0 0.0 0.0 +In 0.0 3.48 3.48 -0.0 0.0 0.0 +In 3.48 3.48 0.0 0.0 -0.0 0.0 +P 1.74 1.74 5.22 -0.0 -0.0 -0.0 +P 5.22 1.74 1.74 -0.0 0.0 -0.0 +P 1.74 5.22 1.74 -0.0 -0.0 -0.0 +P 5.22 5.22 5.22 -0.0 0.0 -0.0 +8 +Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.485 0.0 3.485 0.0 -0.0 0.0 +In 0.0 3.485 3.485 0.0 -0.0 0.0 +In 3.485 3.485 0.0 0.0 -0.0 0.0 +P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 +P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 +P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 +P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 +8 +Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.49 0.0 3.49 0.0 -0.0 0.0 +In 0.0 3.49 3.49 0.0 -0.0 0.0 +In 3.49 3.49 0.0 -0.0 -0.0 0.0 +P 1.745 1.745 5.235 -0.0 0.0 -0.0 +P 5.235 1.745 1.745 -0.0 0.0 -0.0 +P 1.745 5.235 1.745 -0.0 0.0 -0.0 +P 5.235 5.235 5.235 -0.0 0.0 -0.0 +8 +Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.495 0.0 3.495 -0.0 -0.0 -0.0 +In 0.0 3.495 3.495 -0.0 -0.0 -0.0 +In 3.495 3.495 0.0 -0.0 0.0 -0.0 +P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 +P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 +P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 +P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 +8 +Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.2 0.0 2.2 -0.0 0.0 0.0 +In 0.0 2.2 2.2 0.0 -0.0 0.0 +In 2.2 2.2 0.0 -0.0 -0.0 -0.0 +P 2.2 2.2 2.2 0.0 0.0 0.0 +P 2.2 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.2 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.2 -0.0 0.0 0.0 +8 +Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.25 0.0 2.25 0.0 0.0 0.0 +In 0.0 2.25 2.25 0.0 -0.0 0.0 +In 2.25 2.25 0.0 -0.0 -0.0 -0.0 +P 2.25 2.25 2.25 0.0 0.0 0.0 +P 2.25 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.25 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.25 0.0 0.0 0.0 +8 +Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.3 0.0 2.3 0.0 -0.0 0.0 +In 0.0 2.3 2.3 0.0 -0.0 -0.0 +In 2.3 2.3 0.0 -0.0 0.0 -0.0 +P 2.3 2.3 2.3 -0.0 -0.0 -0.0 +P 2.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.3 -0.0 -0.0 -0.0 +8 +Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.35 0.0 2.35 0.0 -0.0 -0.0 +In 0.0 2.35 2.35 -0.0 0.0 -0.0 +In 2.35 2.35 0.0 0.0 -0.0 -0.0 +P 2.35 2.35 2.35 0.0 -0.0 0.0 +P 2.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.35 0.0 0.0 0.0 +8 +Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.37 0.0 2.37 -0.0 0.0 -0.0 +In 0.0 2.37 2.37 -0.0 0.0 -0.0 +In 2.37 2.37 0.0 -0.0 -0.0 -0.0 +P 1.185 1.185 3.555 0.0 0.0 0.0 +P 3.555 1.185 1.185 0.0 0.0 0.0 +P 1.185 3.555 1.185 0.0 0.0 0.0 +P 3.555 3.555 3.555 0.0 0.0 0.0 +8 +Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.375 0.0 2.375 0.0 0.0 -0.0 +In 0.0 2.375 2.375 -0.0 -0.0 -0.0 +In 2.375 2.375 0.0 -0.0 -0.0 0.0 +P 1.1875 1.1875 3.5625 0.0 0.0 0.0 +P 3.5625 1.1875 1.1875 0.0 0.0 0.0 +P 1.1875 3.5625 1.1875 0.0 0.0 0.0 +P 3.5625 3.5625 3.5625 0.0 0.0 0.0 +8 +Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.38 0.0 2.38 0.0 -0.0 0.0 +In 0.0 2.38 2.38 0.0 0.0 0.0 +In 2.38 2.38 0.0 0.0 0.0 0.0 +P 1.19 1.19 3.57 -0.0 -0.0 -0.0 +P 3.57 1.19 1.19 -0.0 -0.0 -0.0 +P 1.19 3.57 1.19 -0.0 -0.0 -0.0 +P 3.57 3.57 3.57 -0.0 -0.0 -0.0 +8 +Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.385 0.0 2.385 0.0 -0.0 0.0 +In 0.0 2.385 2.385 -0.0 -0.0 0.0 +In 2.385 2.385 0.0 0.0 -0.0 0.0 +P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 +P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 +P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 +P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 +8 +Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.39 0.0 2.39 -0.0 -0.0 0.0 +In 0.0 2.39 2.39 0.0 -0.0 -0.0 +In 2.39 2.39 0.0 0.0 0.0 -0.0 +P 1.195 1.195 3.585 -0.0 0.0 0.0 +P 3.585 1.195 1.195 -0.0 0.0 0.0 +P 1.195 3.585 1.195 -0.0 0.0 0.0 +P 3.585 3.585 3.585 -0.0 0.0 0.0 +8 +Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.395 0.0 2.395 0.0 -0.0 -0.0 +In 0.0 2.395 2.395 0.0 0.0 0.0 +In 2.395 2.395 0.0 -0.0 -0.0 0.0 +P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 +P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 +P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 +P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.4 0.0 2.4 0.0 -0.0 0.0 +In 0.0 2.4 2.4 0.0 -0.0 -0.0 +In 2.4 2.4 0.0 0.0 0.0 0.0 +P 1.2 1.2 3.6 -0.0 0.0 -0.0 +P 3.6 1.2 1.2 -0.0 0.0 -0.0 +P 1.2 3.6 1.2 -0.0 0.0 -0.0 +P 3.6 3.6 3.6 -0.0 0.0 -0.0 +8 +Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.405 0.0 2.405 0.0 -0.0 0.0 +In 0.0 2.405 2.405 -0.0 0.0 0.0 +In 2.405 2.405 0.0 0.0 0.0 0.0 +P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 +P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 +P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 +P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.4 0.0 2.4 0.0 -0.0 -0.0 +In 0.0 2.4 2.4 0.0 -0.0 0.0 +In 2.4 2.4 0.0 -0.0 0.0 0.0 +P 2.4 2.4 2.4 0.0 0.0 -0.0 +P 2.4 0.0 0.0 0.0 -0.0 0.0 +P 0.0 2.4 0.0 0.0 -0.0 0.0 +P 0.0 0.0 2.4 0.0 0.0 0.0 +8 +Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.41 0.0 2.41 0.0 0.0 0.0 +In 0.0 2.41 2.41 0.0 -0.0 0.0 +In 2.41 2.41 0.0 0.0 0.0 0.0 +P 1.205 1.205 3.615 -0.0 -0.0 -0.0 +P 3.615 1.205 1.205 -0.0 0.0 -0.0 +P 1.205 3.615 1.205 -0.0 -0.0 -0.0 +P 3.615 3.615 3.615 -0.0 -0.0 -0.0 +8 +Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.415 0.0 2.415 0.0 0.0 -0.0 +In 0.0 2.415 2.415 -0.0 0.0 0.0 +In 2.415 2.415 0.0 0.0 -0.0 0.0 +P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 +P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 +P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 +P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 +8 +Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.42 0.0 2.42 0.0 -0.0 0.0 +In 0.0 2.42 2.42 0.0 -0.0 0.0 +In 2.42 2.42 0.0 -0.0 0.0 -0.0 +P 1.21 1.21 3.63 -0.0 -0.0 -0.0 +P 3.63 1.21 1.21 -0.0 -0.0 -0.0 +P 1.21 3.63 1.21 -0.0 0.0 -0.0 +P 3.63 3.63 3.63 -0.0 -0.0 -0.0 +8 +Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.425 0.0 2.425 -0.0 -0.0 0.0 +In 0.0 2.425 2.425 -0.0 0.0 -0.0 +In 2.425 2.425 0.0 0.0 -0.0 0.0 +P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 +P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 +P 1.2125 3.6375 1.2125 0.0 0.0 0.0 +P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 +8 +Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.43 0.0 2.43 0.0 -0.0 0.0 +In 0.0 2.43 2.43 0.0 0.0 0.0 +In 2.43 2.43 0.0 0.0 0.0 -0.0 +P 1.215 1.215 3.645 -0.0 -0.0 -0.0 +P 3.645 1.215 1.215 -0.0 -0.0 -0.0 +P 1.215 3.645 1.215 -0.0 -0.0 -0.0 +P 3.645 3.645 3.645 -0.0 -0.0 -0.0 +8 +Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.435 0.0 2.435 -0.0 -0.0 0.0 +In 0.0 2.435 2.435 0.0 -0.0 0.0 +In 2.435 2.435 0.0 -0.0 0.0 -0.0 +P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 +P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 +P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 +P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 +8 +Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.44 0.0 2.44 -0.0 -0.0 0.0 +In 0.0 2.44 2.44 -0.0 0.0 0.0 +In 2.44 2.44 0.0 0.0 0.0 -0.0 +P 1.22 1.22 3.66 -0.0 -0.0 0.0 +P 3.66 1.22 1.22 -0.0 -0.0 0.0 +P 1.22 3.66 1.22 -0.0 -0.0 0.0 +P 3.66 3.66 3.66 -0.0 -0.0 0.0 +8 +Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.445 0.0 2.445 -0.0 -0.0 -0.0 +In 0.0 2.445 2.445 0.0 -0.0 -0.0 +In 2.445 2.445 0.0 0.0 0.0 -0.0 +P 1.2225 1.2225 3.6675 0.0 0.0 0.0 +P 3.6675 1.2225 1.2225 0.0 0.0 0.0 +P 1.2225 3.6675 1.2225 0.0 0.0 0.0 +P 3.6675 3.6675 3.6675 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.45 0.0 2.45 0.0 0.0 0.0 +In 0.0 2.45 2.45 0.0 -0.0 0.0 +In 2.45 2.45 0.0 0.0 -0.0 0.0 +P 1.225 1.225 3.675 -0.0 0.0 -0.0 +P 3.675 1.225 1.225 -0.0 0.0 -0.0 +P 1.225 3.675 1.225 -0.0 0.0 -0.0 +P 3.675 3.675 3.675 -0.0 0.0 -0.0 +8 +Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.455 0.0 2.455 0.0 -0.0 -0.0 +In 0.0 2.455 2.455 0.0 0.0 -0.0 +In 2.455 2.455 0.0 -0.0 -0.0 0.0 +P 1.2275 1.2275 3.6825 0.0 0.0 0.0 +P 3.6825 1.2275 1.2275 0.0 0.0 0.0 +P 1.2275 3.6825 1.2275 0.0 0.0 0.0 +P 3.6825 3.6825 3.6825 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.45 0.0 2.45 0.0 -0.0 -0.0 +In 0.0 2.45 2.45 0.0 0.0 0.0 +In 2.45 2.45 0.0 -0.0 -0.0 0.0 +P 2.45 2.45 2.45 -0.0 -0.0 -0.0 +P 2.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 2.45 -0.0 0.0 -0.0 +8 +Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.46 0.0 2.46 -0.0 0.0 0.0 +In 0.0 2.46 2.46 -0.0 0.0 -0.0 +In 2.46 2.46 0.0 -0.0 -0.0 0.0 +P 1.23 1.23 3.69 -0.0 -0.0 -0.0 +P 3.69 1.23 1.23 -0.0 -0.0 -0.0 +P 1.23 3.69 1.23 -0.0 -0.0 -0.0 +P 3.69 3.69 3.69 -0.0 -0.0 -0.0 +8 +Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.465 0.0 2.465 -0.0 0.0 -0.0 +In 0.0 2.465 2.465 -0.0 0.0 -0.0 +In 2.465 2.465 0.0 -0.0 -0.0 -0.0 +P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 +P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 +P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 +P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 +8 +Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.47 0.0 2.47 -0.0 -0.0 -0.0 +In 0.0 2.47 2.47 -0.0 0.0 -0.0 +In 2.47 2.47 0.0 -0.0 0.0 -0.0 +P 1.235 1.235 3.705 0.0 -0.0 0.0 +P 3.705 1.235 1.235 0.0 0.0 0.0 +P 1.235 3.705 1.235 0.0 0.0 0.0 +P 3.705 3.705 3.705 0.0 -0.0 0.0 +8 +Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.475 0.0 2.475 -0.0 -0.0 0.0 +In 0.0 2.475 2.475 0.0 0.0 -0.0 +In 2.475 2.475 0.0 -0.0 -0.0 -0.0 +P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 +P 3.7125 1.2375 1.2375 0.0 0.0 0.0 +P 1.2375 3.7125 1.2375 0.0 0.0 0.0 +P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 +8 +Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.48 0.0 2.48 0.0 -0.0 0.0 +In 0.0 2.48 2.48 0.0 -0.0 -0.0 +In 2.48 2.48 0.0 0.0 -0.0 -0.0 +P 1.24 1.24 3.72 0.0 0.0 0.0 +P 3.72 1.24 1.24 -0.0 0.0 -0.0 +P 1.24 3.72 1.24 -0.0 0.0 -0.0 +P 3.72 3.72 3.72 -0.0 0.0 -0.0 +8 +Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.485 0.0 2.485 0.0 -0.0 0.0 +In 0.0 2.485 2.485 0.0 -0.0 0.0 +In 2.485 2.485 0.0 -0.0 -0.0 -0.0 +P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 +P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 +P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 +P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 +8 +Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.49 0.0 2.49 0.0 0.0 0.0 +In 0.0 2.49 2.49 -0.0 0.0 0.0 +In 2.49 2.49 0.0 0.0 -0.0 0.0 +P 1.245 1.245 3.735 -0.0 -0.0 -0.0 +P 3.735 1.245 1.245 -0.0 0.0 -0.0 +P 1.245 3.735 1.245 -0.0 -0.0 -0.0 +P 3.735 3.735 3.735 -0.0 -0.0 -0.0 +8 +Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.495 0.0 2.495 -0.0 0.0 0.0 +In 0.0 2.495 2.495 -0.0 -0.0 -0.0 +In 2.495 2.495 0.0 0.0 0.0 -0.0 +P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 +P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 +P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 +P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz new file mode 100644 index 0000000000..71ff7ddfc1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz @@ -0,0 +1,3460 @@ +8 +Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" +In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 +In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 +In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 +In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 +P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 +P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 +P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 +P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 +8 +Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" +In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 +In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 +In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 +In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 +P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 +P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 +P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 +P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 +8 +Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" +In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 +In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 +In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 +In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 +P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 +P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 +P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 +P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 +8 +Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" +In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 +In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 +In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 +In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 +P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 +P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 +P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 +P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 +8 +Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" +In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 +In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 +In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 +In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 +P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 +P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 +P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 +P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 +8 +Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" +In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 +In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 +In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 +In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 +P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 +P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 +P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 +P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 +8 +Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" +In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 +In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 +In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 +In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 +P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 +P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 +P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 +P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 +8 +Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" +In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 +In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 +In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 +In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 +P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 +P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 +P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 +P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 +8 +Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" +In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 +In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 +In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 +In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 +P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 +P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 +P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 +P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 +8 +Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" +In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 +In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 +In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 +In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 +P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 +P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 +P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 +P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 +8 +Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" +In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 +In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 +In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 +In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 +P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 +P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 +P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 +P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 +8 +Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" +In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 +In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 +In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 +In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 +P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 +P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 +P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 +P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 +8 +Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" +In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 +In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 +In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 +In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 +P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 +P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 +P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 +P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 +8 +Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" +In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 +In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 +In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 +In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 +P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 +P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 +P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 +P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 +8 +Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" +In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 +In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 +In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 +In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 +P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 +P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 +P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 +P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 +8 +Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" +In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 +In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 +In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 +In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 +P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 +P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 +P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 +P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 +8 +Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" +In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 +In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 +In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 +In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 +P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 +P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 +P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 +P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 +8 +Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" +In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 +In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 +In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 +In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 +P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 +P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 +P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 +P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 +8 +Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" +In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 +In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 +In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 +In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 +P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 +P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 +P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 +P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 +8 +Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" +In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 +In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 +In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 +In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 +P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 +P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 +P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 +P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 +8 +Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" +In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 +In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 +In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 +In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 +P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 +P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 +P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 +P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 +8 +Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" +In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 +In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 +In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 +In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 +P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 +P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 +P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 +P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 +8 +Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" +In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 +In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 +In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 +In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 +P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 +P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 +P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 +P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 +8 +Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" +In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 +In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 +In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 +In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 +P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 +P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 +P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 +P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 +8 +Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" +In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 +In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 +In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 +In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 +P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 +P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 +P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 +P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 +8 +Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" +In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 +In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 +In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 +In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 +P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 +P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 +P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 +P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 +8 +Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" +In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 +In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 +In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 +In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 +P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 +P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 +P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 +P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 +8 +Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" +In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 +In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 +In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 +In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 +P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 +P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 +P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 +P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 +8 +Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" +In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 +In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 +In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 +In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 +P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 +P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 +P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 +P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 +8 +Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" +In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 +In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 +In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 +In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 +P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 +P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 +P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 +P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 +8 +Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" +In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 +In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 +In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 +In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 +P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 +P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 +P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 +P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 +8 +Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" +In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 +In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 +In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 +In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 +P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 +P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 +P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 +P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 +8 +Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" +In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 +In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 +In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 +In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 +P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 +P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 +P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 +P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 +8 +Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" +In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 +In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 +In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 +In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 +P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 +P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 +P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 +P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 +8 +Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" +In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 +In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 +In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 +In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 +P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 +P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 +P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 +P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 +8 +Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" +In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 +In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 +In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 +In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 +P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 +P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 +P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 +P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 +8 +Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" +In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 +In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 +In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 +In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 +P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 +P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 +P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 +P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 +8 +Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" +In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 +In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 +In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 +In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 +P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 +P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 +P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 +P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 +8 +Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" +In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 +In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 +In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 +In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 +P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 +P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 +P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 +P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 +8 +Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" +In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 +In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 +In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 +In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 +P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 +P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 +P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 +P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 +8 +Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" +In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 +In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 +In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 +In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 +P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 +P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 +P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 +P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 +8 +Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" +In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 +In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 +In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 +In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 +P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 +P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 +P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 +P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 +8 +Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" +In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 +In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 +In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 +In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 +P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 +P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 +P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 +P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 +8 +Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" +In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 +In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 +In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 +In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 +P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 +P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 +P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 +P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 +8 +Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" +In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 +In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 +In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 +In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 +P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 +P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 +P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 +P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 +8 +Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" +In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 +In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 +In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 +In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 +P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 +P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 +P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 +P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 +8 +Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" +In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 +In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 +In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 +In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 +P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 +P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 +P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 +P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 +8 +Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" +In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 +In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 +In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 +In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 +P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 +P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 +P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 +P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 +8 +Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" +In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 +In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 +In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 +In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 +P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 +P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 +P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 +P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 +8 +Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" +In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 +In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 +In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 +In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 +P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 +P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 +P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 +P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 +8 +Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" +In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 +In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 +In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 +In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 +P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 +P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 +P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 +P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 +8 +Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" +In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 +In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 +In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 +In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 +P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 +P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 +P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 +P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 +8 +Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" +In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 +In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 +In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 +In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 +P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 +P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 +P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 +P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 +8 +Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" +In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 +In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 +In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 +In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 +P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 +P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 +P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 +P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 +8 +Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" +In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 +In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 +In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 +In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 +P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 +P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 +P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 +P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 +8 +Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" +In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 +In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 +In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 +In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 +P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 +P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 +P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 +P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 +8 +Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" +In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 +In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 +In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 +In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 +P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 +P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 +P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 +P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 +8 +Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" +In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 +In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 +In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 +In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 +P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 +P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 +P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 +P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 +8 +Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" +In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 +In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 +In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 +In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 +P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 +P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 +P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 +P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 +8 +Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" +In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 +In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 +In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 +In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 +P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 +P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 +P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 +P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 +8 +Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" +In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 +In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 +In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 +In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 +P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 +P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 +P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 +P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 +8 +Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" +In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 +In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 +In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 +In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 +P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 +P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 +P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 +P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 +8 +Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" +In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 +In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 +In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 +In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 +P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 +P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 +P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 +P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 +8 +Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" +In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 +In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 +In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 +In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 +P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 +P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 +P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 +P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 +8 +Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" +In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 +In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 +In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 +In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 +P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 +P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 +P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 +P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 +8 +Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" +In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 +In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 +In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 +In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 +P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 +P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 +P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 +P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 +8 +Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" +In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 +In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 +In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 +In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 +P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 +P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 +P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 +P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 +8 +Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" +In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 +In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 +In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 +In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 +P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 +P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 +P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 +P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 +8 +Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" +In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 +In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 +In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 +In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 +P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 +P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 +P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 +P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 +8 +Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" +In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 +In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 +In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 +In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 +P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 +P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 +P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 +P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 +8 +Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" +In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 +In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 +In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 +In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 +P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 +P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 +P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 +P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 +8 +Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" +In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 +In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 +In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 +In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 +P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 +P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 +P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 +P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 +8 +Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" +In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 +In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 +In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 +In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 +P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 +P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 +P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 +P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 +8 +Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" +In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 +In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 +In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 +In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 +P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 +P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 +P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 +P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 +8 +Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" +In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 +In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 +In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 +In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 +P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 +P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 +P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 +P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 +8 +Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" +In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 +In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 +In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 +In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 +P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 +P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 +P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 +P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 +8 +Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" +In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 +In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 +In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 +In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 +P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 +P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 +P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 +P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 +8 +Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" +In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 +In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 +In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 +In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 +P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 +P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 +P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 +P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 +8 +Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" +In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 +In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 +In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 +In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 +P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 +P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 +P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 +P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 +8 +Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" +In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 +In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 +In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 +In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 +P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 +P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 +P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 +P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 +8 +Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" +In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 +In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 +In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 +In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 +P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 +P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 +P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 +P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 +8 +Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" +In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 +In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 +In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 +In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 +P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 +P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 +P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 +P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 +8 +Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" +In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 +In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 +In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 +In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 +P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 +P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 +P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 +P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 +8 +Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" +In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 +In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 +In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 +In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 +P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 +P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 +P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 +P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 +8 +Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" +In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 +In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 +In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 +In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 +P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 +P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 +P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 +P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 +8 +Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" +In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 +In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 +In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 +In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 +P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 +P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 +P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 +P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 +8 +Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" +In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 +In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 +In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 +In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 +P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 +P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 +P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 +P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 +8 +Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" +In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 +In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 +In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 +In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 +P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 +P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 +P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 +P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 +8 +Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" +In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 +In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 +In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 +In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 +P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 +P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 +P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 +P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 +8 +Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" +In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 +In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 +In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 +In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 +P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 +P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 +P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 +P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 +8 +Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" +In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 +In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 +In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 +In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 +P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 +P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 +P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 +P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 +8 +Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" +In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 +In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 +In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 +In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 +P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 +P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 +P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 +P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 +8 +Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" +In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 +In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 +In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 +In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 +P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 +P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 +P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 +P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 +8 +Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" +In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 +In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 +In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 +In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 +P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 +P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 +P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 +P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 +8 +Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" +In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 +In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 +In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 +In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 +P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 +P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 +P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 +P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 +8 +Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" +In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 +In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 +In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 +In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 +P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 +P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 +P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 +P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 +8 +Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" +In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 +In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 +In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 +In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 +P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 +P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 +P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 +P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 +8 +Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" +In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 +In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 +In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 +In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 +P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 +P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 +P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 +P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 +8 +Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" +In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 +In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 +In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 +In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 +P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 +P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 +P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 +P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 +8 +Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" +In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 +In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 +In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 +In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 +P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 +P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 +P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 +P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 +8 +Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" +In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 +In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 +In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 +In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 +P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 +P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 +P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 +P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 +8 +Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" +In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 +In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 +In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 +In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 +P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 +P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 +P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 +P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 +8 +Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" +In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 +In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 +In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 +In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 +P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 +P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 +P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 +P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 +8 +Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" +In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 +In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 +In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 +In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 +P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 +P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 +P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 +P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 +8 +Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" +In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 +In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 +In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 +In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 +P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 +P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 +P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 +P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 +8 +Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" +In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 +In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 +In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 +In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 +P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 +P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 +P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 +P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 +8 +Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" +In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 +In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 +In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 +In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 +P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 +P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 +P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 +P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 +8 +Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" +In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 +In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 +In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 +In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 +P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 +P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 +P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 +P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 +8 +Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" +In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 +In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 +In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 +In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 +P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 +P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 +P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 +P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 +8 +Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" +In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 +In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 +In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 +In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 +P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 +P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 +P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 +P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 +8 +Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" +In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 +In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 +In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 +In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 +P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 +P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 +P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 +P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 +8 +Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" +In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 +In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 +In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 +In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 +P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 +P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 +P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 +P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 +8 +Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" +In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 +In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 +In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 +In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 +P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 +P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 +P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 +P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 +8 +Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" +In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 +In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 +In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 +In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 +P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 +P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 +P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 +P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 +8 +Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" +In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 +In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 +In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 +In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 +P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 +P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 +P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 +P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 +8 +Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" +In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 +In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 +In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 +In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 +P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 +P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 +P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 +P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 +8 +Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" +In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 +In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 +In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 +In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 +P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 +P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 +P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 +P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 +8 +Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" +In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 +In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 +In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 +In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 +P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 +P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 +P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 +P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 +8 +Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" +In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 +In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 +In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 +In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 +P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 +P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 +P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 +P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 +8 +Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" +In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 +In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 +In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 +In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 +P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 +P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 +P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 +P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 +8 +Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" +In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 +In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 +In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 +In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 +P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 +P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 +P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 +P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 +8 +Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" +In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 +In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 +In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 +In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 +P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 +P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 +P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 +P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 +8 +Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" +In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 +In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 +In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 +In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 +P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 +P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 +P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 +P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 +8 +Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" +In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 +In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 +In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 +In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 +P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 +P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 +P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 +P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 +8 +Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" +In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 +In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 +In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 +In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 +P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 +P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 +P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 +P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 +8 +Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" +In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 +In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 +In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 +In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 +P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 +P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 +P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 +P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 +8 +Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" +In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 +In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 +In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 +In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 +P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 +P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 +P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 +P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 +8 +Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" +In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 +In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 +In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 +In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 +P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 +P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 +P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 +P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 +8 +Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" +In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 +In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 +In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 +In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 +P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 +P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 +P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 +P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 +8 +Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" +In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 +In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 +In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 +In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 +P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 +P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 +P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 +P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 +8 +Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" +In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 +In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 +In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 +In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 +P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 +P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 +P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 +P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 +8 +Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" +In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 +In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 +In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 +In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 +P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 +P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 +P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 +P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 +8 +Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" +In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 +In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 +In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 +In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 +P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 +P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 +P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 +P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 +8 +Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" +In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 +In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 +In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 +In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 +P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 +P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 +P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 +P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 +8 +Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" +In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 +In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 +In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 +In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 +P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 +P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 +P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 +P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 +8 +Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" +In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 +In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 +In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 +In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 +P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 +P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 +P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 +P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 +8 +Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" +In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 +In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 +In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 +In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 +P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 +P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 +P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 +P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 +8 +Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" +In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 +In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 +In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 +In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 +P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 +P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 +P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 +P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 +8 +Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" +In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 +In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 +In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 +In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 +P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 +P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 +P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 +P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 +8 +Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" +In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 +In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 +In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 +In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 +P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 +P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 +P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 +P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 +8 +Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" +In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 +In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 +In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 +In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 +P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 +P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 +P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 +P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 +8 +Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" +In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 +In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 +In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 +In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 +P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 +P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 +P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 +P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 +8 +Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" +In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 +In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 +In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 +In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 +P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 +P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 +P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 +P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 +8 +Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" +In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 +In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 +In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 +In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 +P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 +P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 +P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 +P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 +8 +Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" +In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 +In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 +In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 +In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 +P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 +P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 +P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 +P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 +8 +Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" +In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 +In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 +In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 +In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 +P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 +P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 +P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 +P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 +8 +Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" +In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 +In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 +In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 +In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 +P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 +P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 +P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 +P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 +8 +Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" +In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 +In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 +In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 +In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 +P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 +P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 +P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 +P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 +8 +Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" +In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 +In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 +In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 +In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 +P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 +P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 +P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 +P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 +8 +Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" +In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 +In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 +In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 +In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 +P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 +P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 +P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 +P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 +8 +Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" +In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 +In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 +In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 +In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 +P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 +P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 +P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 +P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 +8 +Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" +In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 +In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 +In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 +In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 +P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 +P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 +P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 +P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 +8 +Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" +In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 +In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 +In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 +In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 +P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 +P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 +P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 +P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 +8 +Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" +In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 +In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 +In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 +In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 +P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 +P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 +P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 +P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 +8 +Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" +In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 +In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 +In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 +In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 +P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 +P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 +P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 +P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 +8 +Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" +In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 +In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 +In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 +In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 +P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 +P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 +P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 +P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 +8 +Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" +In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 +In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 +In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 +In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 +P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 +P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 +P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 +P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 +8 +Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" +In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 +In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 +In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 +In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 +P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 +P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 +P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 +P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 +8 +Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" +In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 +In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 +In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 +In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 +P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 +P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 +P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 +P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 +8 +Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" +In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 +In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 +In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 +In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 +P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 +P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 +P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 +P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 +8 +Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" +In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 +In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 +In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 +In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 +P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 +P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 +P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 +P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 +8 +Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" +In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 +In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 +In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 +In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 +P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 +P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 +P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 +P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 +8 +Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" +In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 +In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 +In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 +In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 +P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 +P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 +P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 +P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 +8 +Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" +In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 +In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 +In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 +In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 +P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 +P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 +P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 +P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 +8 +Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" +In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 +In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 +In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 +In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 +P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 +P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 +P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 +P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 +8 +Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" +In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 +In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 +In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 +In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 +P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 +P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 +P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 +P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 +8 +Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" +In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 +In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 +In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 +In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 +P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 +P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 +P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 +P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 +8 +Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" +In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 +In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 +In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 +In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 +P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 +P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 +P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 +P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 +8 +Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" +In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 +In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 +In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 +In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 +P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 +P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 +P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 +P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 +8 +Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" +In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 +In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 +In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 +In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 +P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 +P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 +P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 +P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 +8 +Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" +In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 +In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 +In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 +In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 +P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 +P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 +P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 +P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 +8 +Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" +In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 +In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 +In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 +In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 +P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 +P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 +P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 +P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 +8 +Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" +In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 +In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 +In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 +In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 +P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 +P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 +P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 +P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 +8 +Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" +In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 +In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 +In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 +In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 +P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 +P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 +P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 +P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 +8 +Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" +In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 +In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 +In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 +In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 +P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 +P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 +P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 +P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 +8 +Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" +In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 +In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 +In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 +In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 +P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 +P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 +P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 +P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 +8 +Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" +In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 +In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 +In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 +In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 +P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 +P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 +P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 +P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 +8 +Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" +In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 +In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 +In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 +In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 +P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 +P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 +P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 +P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 +8 +Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" +In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 +In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 +In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 +In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 +P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 +P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 +P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 +P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 +8 +Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" +In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 +In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 +In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 +In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 +P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 +P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 +P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 +P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 +8 +Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" +In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 +In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 +In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 +In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 +P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 +P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 +P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 +P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 +8 +Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" +In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 +In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 +In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 +In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 +P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 +P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 +P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 +P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 +8 +Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" +In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 +In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 +In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 +In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 +P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 +P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 +P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 +P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 +8 +Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" +In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 +In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 +In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 +In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 +P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 +P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 +P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 +P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 +8 +Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" +In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 +In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 +In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 +In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 +P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 +P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 +P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 +P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 +8 +Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" +In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 +In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 +In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 +In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 +P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 +P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 +P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 +P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 +8 +Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" +In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 +In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 +In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 +In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 +P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 +P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 +P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 +P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 +8 +Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" +In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 +In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 +In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 +In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 +P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 +P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 +P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 +P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 +8 +Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" +In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 +In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 +In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 +In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 +P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 +P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 +P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 +P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 +8 +Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" +In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 +In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 +In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 +In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 +P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 +P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 +P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 +P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 +8 +Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" +In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 +In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 +In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 +In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 +P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 +P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 +P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 +P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 +8 +Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" +In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 +In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 +In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 +In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 +P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 +P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 +P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 +P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 +8 +Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" +In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 +In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 +In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 +In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 +P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 +P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 +P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 +P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 +8 +Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" +In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 +In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 +In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 +In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 +P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 +P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 +P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 +P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 +8 +Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" +In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 +In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 +In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 +In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 +P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 +P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 +P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 +P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 +8 +Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" +In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 +In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 +In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 +In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 +P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 +P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 +P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 +P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 +8 +Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" +In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 +In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 +In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 +In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 +P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 +P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 +P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 +P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 +8 +Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" +In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 +In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 +In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 +In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 +P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 +P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 +P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 +P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 +8 +Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" +In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 +In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 +In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 +In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 +P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 +P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 +P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 +P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 +8 +Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" +In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 +In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 +In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 +In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 +P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 +P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 +P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 +P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 +8 +Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" +In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 +In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 +In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 +In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 +P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 +P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 +P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 +P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 +8 +Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" +In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 +In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 +In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 +In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 +P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 +P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 +P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 +P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 +8 +Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" +In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 +In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 +In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 +In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 +P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 +P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 +P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 +P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 +8 +Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" +In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 +In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 +In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 +In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 +P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 +P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 +P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 +P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 +8 +Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" +In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 +In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 +In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 +In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 +P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 +P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 +P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 +P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 +8 +Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" +In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 +In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 +In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 +In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 +P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 +P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 +P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 +P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 +8 +Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" +In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 +In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 +In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 +In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 +P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 +P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 +P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 +P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 +8 +Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" +In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 +In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 +In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 +In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 +P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 +P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 +P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 +P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 +8 +Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" +In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 +In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 +In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 +In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 +P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 +P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 +P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 +P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 +8 +Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" +In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 +In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 +In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 +In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 +P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 +P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 +P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 +P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 +8 +Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" +In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 +In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 +In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 +In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 +P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 +P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 +P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 +P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 +8 +Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" +In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 +In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 +In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 +In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 +P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 +P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 +P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 +P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 +8 +Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" +In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 +In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 +In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 +In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 +P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 +P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 +P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 +P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 +8 +Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" +In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 +In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 +In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 +In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 +P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 +P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 +P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 +P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 +8 +Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" +In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 +In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 +In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 +In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 +P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 +P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 +P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 +P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 +8 +Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" +In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 +In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 +In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 +In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 +P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 +P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 +P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 +P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 +8 +Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" +In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 +In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 +In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 +In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 +P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 +P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 +P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 +P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 +8 +Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" +In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 +In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 +In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 +In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 +P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 +P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 +P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 +P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 +8 +Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" +In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 +In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 +In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 +In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 +P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 +P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 +P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 +P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 +8 +Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" +In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 +In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 +In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 +In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 +P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 +P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 +P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 +P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 +8 +Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" +In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 +In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 +In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 +In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 +P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 +P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 +P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 +P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 +8 +Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" +In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 +In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 +In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 +In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 +P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 +P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 +P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 +P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 +8 +Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" +In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 +In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 +In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 +In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 +P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 +P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 +P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 +P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 +8 +Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" +In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 +In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 +In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 +In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 +P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 +P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 +P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 +P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 +8 +Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" +In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 +In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 +In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 +In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 +P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 +P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 +P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 +P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 +8 +Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" +In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 +In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 +In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 +In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 +P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 +P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 +P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 +P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 +8 +Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" +In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 +In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 +In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 +In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 +P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 +P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 +P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 +P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 +8 +Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" +In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 +In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 +In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 +In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 +P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 +P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 +P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 +P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 +8 +Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" +In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 +In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 +In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 +In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 +P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 +P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 +P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 +P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 +8 +Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" +In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 +In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 +In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 +In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 +P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 +P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 +P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 +P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 +8 +Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" +In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 +In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 +In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 +In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 +P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 +P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 +P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 +P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 +8 +Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" +In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 +In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 +In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 +In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 +P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 +P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 +P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 +P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 +8 +Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" +In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 +In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 +In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 +In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 +P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 +P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 +P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 +P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 +8 +Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" +In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 +In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 +In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 +In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 +P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 +P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 +P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 +P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 +8 +Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" +In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 +In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 +In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 +In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 +P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 +P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 +P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 +P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 +8 +Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" +In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 +In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 +In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 +In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 +P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 +P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 +P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 +P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 +8 +Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" +In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 +In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 +In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 +In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 +P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 +P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 +P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 +P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 +8 +Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" +In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 +In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 +In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 +In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 +P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 +P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 +P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 +P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 +8 +Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" +In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 +In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 +In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 +In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 +P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 +P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 +P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 +P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 +8 +Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" +In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 +In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 +In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 +In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 +P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 +P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 +P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 +P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 +8 +Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" +In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 +In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 +In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 +In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 +P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 +P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 +P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 +P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 +8 +Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" +In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 +In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 +In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 +In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 +P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 +P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 +P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 +P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 +8 +Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" +In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 +In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 +In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 +In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 +P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 +P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 +P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 +P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 +8 +Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" +In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 +In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 +In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 +In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 +P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 +P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 +P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 +P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 +8 +Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" +In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 +In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 +In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 +In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 +P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 +P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 +P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 +P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 +8 +Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" +In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 +In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 +In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 +In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 +P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 +P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 +P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 +P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 +8 +Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" +In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 +In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 +In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 +In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 +P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 +P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 +P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 +P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 +8 +Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" +In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 +In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 +In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 +In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 +P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 +P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 +P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 +P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 +8 +Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" +In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 +In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 +In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 +In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 +P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 +P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 +P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 +P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 +8 +Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" +In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 +In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 +In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 +In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 +P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 +P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 +P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 +P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 +8 +Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" +In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 +In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 +In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 +In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 +P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 +P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 +P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 +P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 +8 +Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" +In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 +In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 +In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 +In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 +P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 +P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 +P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 +P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 +8 +Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" +In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 +In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 +In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 +In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 +P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 +P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 +P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 +P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 +8 +Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" +In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 +In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 +In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 +In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 +P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 +P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 +P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 +P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 +8 +Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" +In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 +In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 +In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 +In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 +P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 +P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 +P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 +P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 +8 +Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" +In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 +In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 +In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 +In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 +P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 +P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 +P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 +P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 +8 +Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" +In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 +In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 +In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 +In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 +P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 +P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 +P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 +P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 +8 +Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" +In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 +In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 +In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 +In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 +P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 +P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 +P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 +P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 +8 +Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" +In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 +In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 +In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 +In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 +P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 +P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 +P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 +P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 +8 +Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" +In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 +In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 +In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 +In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 +P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 +P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 +P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 +P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 +8 +Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" +In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 +In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 +In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 +In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 +P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 +P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 +P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 +P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 +8 +Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" +In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 +In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 +In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 +In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 +P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 +P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 +P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 +P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 +8 +Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" +In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 +In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 +In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 +In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 +P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 +P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 +P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 +P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 +8 +Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" +In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 +In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 +In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 +In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 +P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 +P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 +P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 +P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 +8 +Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" +In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 +In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 +In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 +In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 +P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 +P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 +P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 +P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 +8 +Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" +In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 +In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 +In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 +In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 +P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 +P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 +P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 +P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 +8 +Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" +In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 +In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 +In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 +In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 +P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 +P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 +P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 +P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 +8 +Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" +In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 +In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 +In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 +In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 +P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 +P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 +P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 +P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 +8 +Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" +In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 +In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 +In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 +In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 +P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 +P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 +P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 +P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 +8 +Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" +In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 +In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 +In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 +In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 +P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 +P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 +P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 +P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 +8 +Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" +In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 +In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 +In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 +In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 +P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 +P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 +P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 +P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 +8 +Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" +In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 +In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 +In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 +In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 +P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 +P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 +P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 +P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 +8 +Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" +In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 +In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 +In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 +In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 +P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 +P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 +P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 +P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 +8 +Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" +In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 +In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 +In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 +In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 +P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 +P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 +P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 +P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 +8 +Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" +In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 +In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 +In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 +In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 +P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 +P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 +P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 +P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 +8 +Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" +In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 +In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 +In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 +In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 +P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 +P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 +P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 +P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 +8 +Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" +In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 +In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 +In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 +In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 +P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 +P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 +P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 +P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 +8 +Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" +In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 +In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 +In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 +In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 +P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 +P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 +P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 +P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 +8 +Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" +In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 +In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 +In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 +In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 +P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 +P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 +P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 +P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 +8 +Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" +In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 +In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 +In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 +In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 +P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 +P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 +P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 +P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 +8 +Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" +In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 +In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 +In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 +In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 +P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 +P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 +P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 +P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 +8 +Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" +In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 +In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 +In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 +In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 +P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 +P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 +P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 +P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 +8 +Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" +In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 +In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 +In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 +In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 +P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 +P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 +P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 +P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 +8 +Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" +In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 +In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 +In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 +In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 +P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 +P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 +P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 +P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 +8 +Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" +In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 +In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 +In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 +In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 +P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 +P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 +P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 +P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 +8 +Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" +In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 +In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 +In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 +In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 +P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 +P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 +P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 +P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 +8 +Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" +In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 +In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 +In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 +In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 +P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 +P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 +P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 +P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 +8 +Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" +In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 +In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 +In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 +In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 +P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 +P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 +P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 +P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 +8 +Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" +In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 +In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 +In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 +In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 +P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 +P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 +P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 +P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 +8 +Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" +In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 +In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 +In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 +In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 +P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 +P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 +P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 +P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 +8 +Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" +In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 +In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 +In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 +In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 +P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 +P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 +P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 +P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 +8 +Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" +In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 +In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 +In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 +In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 +P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 +P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 +P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 +P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 +8 +Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" +In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 +In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 +In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 +In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 +P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 +P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 +P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 +P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 +8 +Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" +In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 +In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 +In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 +In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 +P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 +P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 +P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 +P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 +8 +Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" +In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 +In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 +In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 +In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 +P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 +P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 +P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 +P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 +8 +Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" +In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 +In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 +In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 +In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 +P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 +P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 +P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 +P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 +8 +Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" +In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 +In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 +In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 +In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 +P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 +P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 +P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 +P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 +8 +Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" +In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 +In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 +In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 +In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 +P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 +P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 +P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 +P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 +8 +Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" +In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 +In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 +In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 +In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 +P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 +P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 +P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 +P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 +8 +Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" +In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 +In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 +In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 +In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 +P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 +P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 +P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 +P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 +8 +Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" +In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 +In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 +In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 +In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 +P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 +P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 +P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 +P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 +8 +Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" +In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 +In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 +In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 +In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 +P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 +P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 +P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 +P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 +8 +Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" +In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 +In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 +In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 +In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 +P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 +P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 +P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 +P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 +8 +Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" +In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 +In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 +In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 +In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 +P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 +P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 +P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 +P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 +8 +Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" +In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 +In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 +In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 +In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 +P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 +P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 +P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 +P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 +8 +Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" +In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 +In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 +In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 +In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 +P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 +P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 +P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 +P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 +8 +Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" +In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 +In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 +In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 +In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 +P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 +P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 +P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 +P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 +8 +Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" +In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 +In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 +In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 +In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 +P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 +P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 +P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 +P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 +8 +Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" +In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 +In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 +In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 +In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 +P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 +P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 +P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 +P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 +8 +Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" +In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 +In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 +In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 +In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 +P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 +P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 +P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 +P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 +8 +Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" +In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 +In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 +In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 +In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 +P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 +P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 +P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 +P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 +8 +Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" +In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 +In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 +In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 +In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 +P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 +P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 +P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 +P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 +8 +Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" +In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 +In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 +In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 +In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 +P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 +P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 +P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 +P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 +8 +Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" +In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 +In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 +In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 +In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 +P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 +P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 +P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 +P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 +8 +Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" +In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 +In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 +In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 +In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 +P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 +P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 +P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 +P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 +8 +Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" +In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 +In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 +In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 +In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 +P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 +P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 +P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 +P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 +8 +Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" +In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 +In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 +In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 +In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 +P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 +P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 +P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 +P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 +8 +Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" +In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 +In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 +In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 +In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 +P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 +P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 +P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 +P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 +8 +Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" +In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 +In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 +In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 +In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 +P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 +P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 +P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 +P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 +8 +Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" +In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 +In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 +In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 +In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 +P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 +P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 +P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 +P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 +8 +Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" +In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 +In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 +In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 +In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 +P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 +P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 +P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 +P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 +8 +Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" +In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 +In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 +In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 +In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 +P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 +P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 +P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 +P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 +8 +Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" +In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 +In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 +In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 +In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 +P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 +P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 +P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 +P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 +8 +Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" +In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 +In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 +In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 +In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 +P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 +P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 +P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 +P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 +8 +Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" +In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 +In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 +In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 +In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 +P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 +P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 +P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 +P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 +8 +Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" +In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 +In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 +In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 +In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 +P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 +P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 +P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 +P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 +8 +Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" +In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 +In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 +In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 +In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 +P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 +P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 +P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 +P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 +8 +Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" +In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 +In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 +In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 +In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 +P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 +P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 +P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 +P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 +8 +Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" +In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 +In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 +In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 +In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 +P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 +P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 +P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 +P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 +8 +Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" +In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 +In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 +In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 +In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 +P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 +P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 +P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 +P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 +8 +Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" +In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 +In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 +In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 +In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 +P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 +P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 +P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 +P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 +8 +Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" +In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 +In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 +In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 +In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 +P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 +P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 +P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 +P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 +8 +Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" +In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 +In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 +In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 +In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 +P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 +P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 +P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 +P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 +8 +Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" +In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 +In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 +In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 +In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 +P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 +P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 +P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 +P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 +8 +Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" +In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 +In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 +In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 +In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 +P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 +P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 +P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 +P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 +8 +Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" +In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 +In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 +In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 +In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 +P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 +P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 +P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 +P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 +8 +Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" +In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 +In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 +In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 +In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 +P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 +P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 +P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 +P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 +8 +Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" +In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 +In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 +In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 +In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 +P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 +P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 +P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 +P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 +8 +Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" +In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 +In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 +In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 +In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 +P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 +P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 +P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 +P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 +8 +Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" +In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 +In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 +In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 +In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 +P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 +P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 +P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 +P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 +8 +Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" +In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 +In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 +In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 +In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 +P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 +P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 +P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 +P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 +8 +Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" +In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 +In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 +In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 +In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 +P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 +P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 +P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 +P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 +8 +Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" +In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 +In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 +In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 +In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 +P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 +P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 +P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 +P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 +8 +Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" +In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 +In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 +In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 +In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 +P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 +P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 +P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 +P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 +8 +Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" +In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 +In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 +In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 +In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 +P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 +P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 +P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 +P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 +8 +Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" +In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 +In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 +In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 +In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 +P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 +P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 +P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 +P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz new file mode 100644 index 0000000000..bbca91c6c6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz @@ -0,0 +1,1630 @@ +8 +Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 +In 0.0 2.96056 2.86076 -0.0 0.0 0.0 +In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 +P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 +P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 +P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 +P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 +8 +Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 +In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 +In 2.93652 3.26127 0.0 0.0 -0.0 0.0 +P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 +P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 +P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 +P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 +8 +Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 +In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 +In 3.01839 3.13526 0.0 0.0 0.0 0.0 +P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 +P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 +P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 +P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 +8 +Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 +In 0.0 2.96772 2.99257 0.0 0.0 0.0 +In 3.06266 2.96772 0.0 0.0 0.0 0.0 +P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 +P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 +P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 +P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 +8 +Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 +In 0.0 3.25272 3.04859 0.0 0.0 -0.0 +In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 +P 1.28109 1.62636 4.57288 0.0 0.0 0.0 +P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 +P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 +P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 +8 +Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 +In 0.0 3.24217 2.62248 0.0 -0.0 0.0 +In 2.97878 3.24217 0.0 0.0 0.0 -0.0 +P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 +P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 +P 1.48939 4.86326 1.31124 0.0 0.0 0.0 +P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 +8 +Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 +In 0.0 2.7522 2.95633 0.0 0.0 0.0 +In 2.56473 2.7522 0.0 0.0 0.0 -0.0 +P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 +P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 +P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 +P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 +8 +Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 +In 0.0 2.88549 3.11522 0.0 0.0 -0.0 +In 2.9441 2.88549 0.0 0.0 -0.0 0.0 +P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 +P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 +P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 +P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 +8 +Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.81126 0.0 2.98147 0.0 0.0 0.0 +In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 +In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 +P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 +P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 +P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 +P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 +8 +Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.85432 0.0 2.92306 -0.0 0.0 0.0 +In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 +In 2.85432 2.93805 0.0 0.0 -0.0 0.0 +P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 +P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 +P 1.42716 4.40707 1.46153 0.0 0.0 0.0 +P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 +8 +Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 +In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 +In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 +P 1.31038 1.51088 4.2108 0.0 0.0 0.0 +P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 +P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 +P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 +8 +Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.17332 0.0 2.87341 0.0 0.0 -0.0 +In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 +In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 +P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 +P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 +P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 +P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 +8 +Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 +In 0.0 2.8344 2.60792 -0.0 0.0 0.0 +In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 +P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 +P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 +P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 +P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 +8 +Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.77265 0.0 2.94201 0.0 -0.0 0.0 +In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 +In 2.77265 2.83382 0.0 0.0 -0.0 0.0 +P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 +P 4.15897 1.41691 1.471 -0.0 0.0 0.0 +P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 +P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 +8 +Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 +In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 +In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 +P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 +P 4.78105 1.43636 1.2917 0.0 0.0 0.0 +P 1.59368 4.30907 1.2917 0.0 0.0 0.0 +P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 +8 +Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65486 0.0 2.97722 0.0 0.0 -0.0 +In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 +In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 +P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 +P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 +P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 +P 3.98229 4.44718 4.46583 0.0 0.0 0.0 +8 +Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.85185 0.0 3.02935 0.0 -0.0 0.0 +In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 +In 2.85185 3.06072 0.0 0.0 -0.0 0.0 +P 1.42593 1.53036 4.54403 0.0 0.0 0.0 +P 4.27778 1.53036 1.51468 0.0 0.0 0.0 +P 1.42593 4.59107 1.51468 0.0 0.0 0.0 +P 4.27778 4.59107 4.54403 0.0 0.0 0.0 +8 +Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 +In 0.0 3.08323 2.60315 -0.0 0.0 0.0 +In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 +P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 +P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 +P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 +P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 +8 +Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.166 0.0 3.10985 -0.0 -0.0 0.0 +In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 +In 3.166 2.57627 0.0 0.0 0.0 -0.0 +P 1.583 1.28814 4.66477 0.0 0.0 0.0 +P 4.74901 1.28814 1.55492 0.0 0.0 0.0 +P 1.583 3.86441 1.55492 0.0 0.0 0.0 +P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 +8 +Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55872 0.0 2.95302 0.0 0.0 -0.0 +In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 +In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 +P 1.27936 1.49671 4.42953 0.0 0.0 0.0 +P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 +P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 +P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 +8 +Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.90648 0.0 3.05249 0.0 0.0 0.0 +In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 +In 2.90648 3.12398 0.0 0.0 0.0 0.0 +P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 +P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 +P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 +P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 +8 +Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 +In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 +In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 +P 1.30651 1.57862 4.50744 0.0 0.0 0.0 +P 3.91953 1.57862 1.50248 0.0 0.0 0.0 +P 1.30651 4.73587 1.50248 0.0 0.0 0.0 +P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 +8 +Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 +In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 +In 3.07708 3.01527 0.0 0.0 -0.0 0.0 +P 1.53854 1.50764 3.85999 0.0 0.0 0.0 +P 4.61562 1.50764 1.28666 0.0 0.0 0.0 +P 1.53854 4.52291 1.28666 0.0 0.0 0.0 +P 4.61562 4.52291 3.85999 0.0 0.0 0.0 +8 +Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 +In 0.0 2.57747 3.21081 0.0 0.0 0.0 +In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 +P 1.3347 1.28873 4.81621 0.0 0.0 0.0 +P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 +P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 +P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 +8 +Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 +In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 +In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 +P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 +P 4.40532 1.37959 1.27886 0.0 0.0 0.0 +P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 +P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 +8 +Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 +In 0.0 3.13578 2.74364 0.0 -0.0 0.0 +In 2.84549 3.13578 0.0 0.0 0.0 -0.0 +P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 +P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 +P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 +P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 +8 +Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 +In 0.0 2.67306 2.56994 0.0 -0.0 0.0 +In 3.08002 2.67306 0.0 0.0 -0.0 0.0 +P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 +P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 +P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 +P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 +8 +Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84382 0.0 2.75516 -0.0 0.0 0.0 +In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 +In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 +P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 +P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 +P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 +P 4.26573 3.90462 4.13274 0.0 0.0 0.0 +8 +Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.60296 0.0 2.99484 0.0 0.0 -0.0 +In 0.0 3.01642 2.99484 0.0 0.0 -0.0 +In 2.60296 3.01642 0.0 0.0 -0.0 0.0 +P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 +P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 +P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 +P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 +8 +Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 +In 0.0 2.68011 2.81609 0.0 0.0 0.0 +In 2.70859 2.68011 0.0 0.0 0.0 0.0 +P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 +P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 +P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 +P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 +8 +Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.01791 0.0 3.09265 0.0 -0.0 0.0 +In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 +In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 +P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 +P 4.52687 1.48074 1.54632 0.0 0.0 0.0 +P 1.50896 4.44221 1.54632 0.0 0.0 0.0 +P 4.52687 4.44221 4.63897 0.0 0.0 0.0 +8 +Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 +In 0.0 3.04762 3.0612 0.0 -0.0 0.0 +In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 +P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 +P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 +P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 +P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 +8 +Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6703 0.0 3.21821 0.0 0.0 -0.0 +In 0.0 2.8225 3.21821 0.0 0.0 -0.0 +In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 +P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 +P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 +P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 +P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 +8 +Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 +In 0.0 2.78911 3.19157 -0.0 0.0 0.0 +In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 +P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 +P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 +P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 +P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 +8 +Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04439 0.0 2.86965 0.0 0.0 -0.0 +In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 +In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 +P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 +P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 +P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 +P 4.56659 4.74441 4.30447 0.0 0.0 0.0 +8 +Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 +In 0.0 2.72424 2.93686 -0.0 0.0 0.0 +In 3.16328 2.72424 0.0 0.0 0.0 0.0 +P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 +P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 +P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 +P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 +8 +Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 +In 0.0 3.09553 3.2117 0.0 0.0 0.0 +In 3.09749 3.09553 0.0 0.0 -0.0 0.0 +P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 +P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 +P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 +P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 +8 +Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 +In 0.0 2.77191 2.77851 0.0 -0.0 0.0 +In 3.25181 2.77191 0.0 -0.0 0.0 0.0 +P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 +P 4.87771 1.38596 1.38926 0.0 0.0 0.0 +P 1.6259 4.15787 1.38926 0.0 0.0 0.0 +P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 +8 +Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.54221 0.0 2.54895 -0.0 0.0 0.0 +In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 +In 2.54221 2.73707 0.0 0.0 0.0 -0.0 +P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 +P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 +P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 +P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 +8 +Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 +In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 +In 3.12146 2.80384 0.0 0.0 0.0 0.0 +P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 +P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 +P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 +P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 +8 +Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 +In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 +In 3.0126 2.58834 0.0 0.0 0.0 0.0 +P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 +P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 +P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 +P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 +8 +Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.02369 0.0 2.63254 0.0 0.0 0.0 +In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 +In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 +P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 +P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 +P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 +P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 +8 +Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 +In 0.0 2.66043 3.19826 -0.0 0.0 0.0 +In 2.99259 2.66043 0.0 -0.0 0.0 0.0 +P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 +P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 +P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 +P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 +8 +Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.069 0.0 3.24074 0.0 0.0 0.0 +In 0.0 2.78827 3.24074 0.0 0.0 -0.0 +In 3.069 2.78827 0.0 0.0 -0.0 -0.0 +P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 +P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 +P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 +P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 +8 +Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 +In 0.0 2.81789 2.55263 -0.0 0.0 0.0 +In 2.59002 2.81789 0.0 0.0 0.0 -0.0 +P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 +P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 +P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 +P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 +8 +Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.91687 0.0 2.66286 0.0 0.0 0.0 +In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 +In 2.91687 2.91067 0.0 0.0 0.0 0.0 +P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 +P 4.3753 1.45533 1.33143 0.0 0.0 0.0 +P 1.45843 4.366 1.33143 -0.0 0.0 0.0 +P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 +8 +Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.58247 0.0 2.62128 0.0 -0.0 0.0 +In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 +In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 +P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 +P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 +P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 +P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 +8 +Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 +In 0.0 2.76104 3.21622 0.0 0.0 -0.0 +In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 +P 1.38748 1.38052 4.82432 0.0 0.0 0.0 +P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 +P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 +P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 +8 +Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 +In 0.0 2.67988 2.69974 0.0 0.0 -0.0 +In 2.99292 2.67988 0.0 -0.0 0.0 0.0 +P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 +P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 +P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 +P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 +8 +Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.80753 0.0 2.70911 0.0 0.0 0.0 +In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 +In 2.80753 2.79263 0.0 -0.0 0.0 0.0 +P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 +P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 +P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 +P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 +8 +Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 +In 0.0 2.84787 2.64362 -0.0 0.0 0.0 +In 3.09636 2.84787 0.0 -0.0 0.0 0.0 +P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 +P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 +P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 +P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 +8 +Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.21754 0.0 2.80772 0.0 -0.0 0.0 +In 0.0 3.20616 2.80772 0.0 -0.0 0.0 +In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 +P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 +P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 +P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 +P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 +8 +Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 +In 0.0 2.90649 2.66227 0.0 0.0 -0.0 +In 3.04161 2.90649 0.0 -0.0 0.0 0.0 +P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 +P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 +P 1.5208 4.35973 1.33114 0.0 0.0 0.0 +P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 +8 +Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 +In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 +In 2.69092 3.10399 0.0 -0.0 0.0 0.0 +P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 +P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 +P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 +P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 +8 +Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.58977 0.0 2.79483 0.0 0.0 -0.0 +In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 +In 2.58977 2.56154 0.0 -0.0 0.0 0.0 +P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 +P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 +P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 +P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 +8 +Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.63804 0.0 2.91177 0.0 0.0 -0.0 +In 0.0 2.758 2.91177 0.0 -0.0 0.0 +In 2.63804 2.758 0.0 0.0 -0.0 -0.0 +P 1.31902 1.379 4.36766 0.0 0.0 -0.0 +P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 +P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 +P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 +8 +Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.02865 0.0 3.24093 -0.0 0.0 0.0 +In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 +In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 +P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 +P 4.54297 1.42372 1.62047 0.0 0.0 0.0 +P 1.51432 4.27117 1.62047 0.0 0.0 0.0 +P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 +8 +Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.1051 0.0 2.90384 0.0 0.0 -0.0 +In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 +In 3.1051 2.92106 0.0 0.0 0.0 0.0 +P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 +P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 +P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 +P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 +8 +Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98845 0.0 2.61288 0.0 0.0 -0.0 +In 0.0 3.02636 2.61288 0.0 0.0 -0.0 +In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 +P 1.49423 1.51318 3.91932 0.0 0.0 0.0 +P 4.48268 1.51318 1.30644 0.0 0.0 0.0 +P 1.49423 4.53953 1.30644 0.0 0.0 0.0 +P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 +8 +Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.80557 0.0 3.16901 0.0 0.0 -0.0 +In 0.0 2.66027 3.16901 -0.0 0.0 0.0 +In 2.80557 2.66027 0.0 0.0 -0.0 0.0 +P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 +P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 +P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 +P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 +8 +Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 +In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 +In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 +P 1.30043 1.45598 4.10485 0.0 0.0 0.0 +P 3.90128 1.45598 1.36828 0.0 0.0 0.0 +P 1.30043 4.36794 1.36828 0.0 0.0 0.0 +P 3.90128 4.36794 4.10485 0.0 0.0 0.0 +8 +Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.81744 0.0 3.05175 0.0 0.0 0.0 +In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 +In 2.81744 3.24764 0.0 0.0 -0.0 0.0 +P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 +P 4.22616 1.62382 1.52587 0.0 0.0 0.0 +P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 +P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 +8 +Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.14078 0.0 3.20853 -0.0 0.0 0.0 +In 0.0 3.11698 3.20853 0.0 0.0 -0.0 +In 3.14078 3.11698 0.0 -0.0 0.0 0.0 +P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 +P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 +P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 +P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 +8 +Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 +In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 +In 2.7313 2.58404 0.0 0.0 0.0 0.0 +P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 +P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 +P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 +P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 +8 +Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 +In 0.0 2.92033 2.8963 -0.0 0.0 0.0 +In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 +P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 +P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 +P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 +P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 +8 +Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.04639 0.0 2.66015 0.0 0.0 0.0 +In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 +In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 +P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 +P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 +P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 +P 4.56958 4.01843 3.99022 0.0 0.0 0.0 +8 +Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 +In 0.0 2.96853 2.63041 0.0 -0.0 0.0 +In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 +P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 +P 3.94831 1.48427 1.3152 0.0 0.0 0.0 +P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 +P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 +8 +Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 +In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 +In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 +P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 +P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 +P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 +P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 +8 +Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.74481 0.0 3.0087 0.0 -0.0 0.0 +In 0.0 2.70812 3.0087 0.0 0.0 0.0 +In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 +P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 +P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 +P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 +P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 +8 +Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 +In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 +In 2.70938 2.81242 0.0 0.0 0.0 -0.0 +P 1.35469 1.40621 4.5802 0.0 0.0 0.0 +P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 +P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 +P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 +8 +Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.19533 0.0 2.99909 0.0 0.0 0.0 +In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 +In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 +P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 +P 4.793 1.39875 1.49955 0.0 0.0 -0.0 +P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 +P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 +8 +Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.62381 0.0 2.87331 -0.0 0.0 0.0 +In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 +In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 +P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 +P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 +P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 +P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 +8 +Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.7186 0.0 2.91368 0.0 0.0 0.0 +In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 +In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 +P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 +P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 +P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 +P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 +8 +Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.76024 0.0 2.73625 0.0 -0.0 0.0 +In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 +In 2.76024 2.91371 0.0 0.0 0.0 -0.0 +P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 +P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 +P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 +P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 +8 +Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 +In 0.0 2.74994 3.2318 -0.0 0.0 0.0 +In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 +P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 +P 3.85684 1.37497 1.6159 0.0 0.0 0.0 +P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 +P 3.85684 4.1249 4.84769 0.0 0.0 0.0 +8 +Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 +In 0.0 2.69351 3.02541 -0.0 0.0 0.0 +In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 +P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 +P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 +P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 +P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 +8 +Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 +In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 +In 3.06364 2.75577 0.0 0.0 -0.0 0.0 +P 1.53182 1.37789 3.96791 0.0 0.0 0.0 +P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 +P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 +P 4.59546 4.13366 3.96791 0.0 0.0 0.0 +8 +Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 +In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 +In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 +P 1.62809 1.38419 4.49232 0.0 0.0 0.0 +P 4.88426 1.38419 1.49744 0.0 0.0 0.0 +P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 +P 4.88426 4.15258 4.49232 0.0 0.0 0.0 +8 +Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.94075 0.0 2.68865 0.0 0.0 -0.0 +In 0.0 2.60907 2.68865 -0.0 0.0 0.0 +In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 +P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 +P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 +P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 +P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 +8 +Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.134 0.0 2.58881 0.0 0.0 0.0 +In 0.0 2.54401 2.58881 -0.0 0.0 0.0 +In 3.134 2.54401 0.0 0.0 -0.0 0.0 +P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 +P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 +P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 +P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 +8 +Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 +In 0.0 3.00628 3.01716 -0.0 0.0 0.0 +In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 +P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 +P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 +P 1.40482 4.50942 1.50858 0.0 0.0 0.0 +P 4.21446 4.50942 4.52573 0.0 0.0 0.0 +8 +Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.90083 0.0 2.6916 0.0 0.0 0.0 +In 0.0 3.13335 2.6916 -0.0 0.0 0.0 +In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 +P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 +P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 +P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 +P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 +8 +Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 +In 0.0 3.08935 3.01278 0.0 0.0 0.0 +In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 +P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 +P 3.92857 1.54467 1.50639 0.0 0.0 0.0 +P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 +P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 +8 +Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95606 0.0 3.04795 0.0 -0.0 0.0 +In 0.0 2.91381 3.04795 -0.0 0.0 0.0 +In 2.95606 2.91381 0.0 -0.0 0.0 0.0 +P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 +P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 +P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 +P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 +8 +Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 +In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 +In 3.11794 2.62045 0.0 0.0 -0.0 0.0 +P 1.55897 1.31022 4.0889 0.0 0.0 0.0 +P 4.67691 1.31022 1.36297 0.0 0.0 0.0 +P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 +P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 +8 +Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73821 0.0 3.02903 0.0 0.0 -0.0 +In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 +In 2.73821 3.25389 0.0 -0.0 0.0 0.0 +P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 +P 4.10732 1.62695 1.51451 0.0 0.0 0.0 +P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 +P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 +8 +Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 +In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 +In 3.12563 2.55497 0.0 0.0 0.0 -0.0 +P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 +P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 +P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 +P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 +8 +Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.00895 0.0 3.14415 0.0 0.0 -0.0 +In 0.0 3.07434 3.14415 -0.0 0.0 0.0 +In 3.00895 3.07434 0.0 0.0 0.0 0.0 +P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 +P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 +P 1.50448 4.61152 1.57207 0.0 0.0 0.0 +P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 +8 +Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.64876 0.0 3.127 -0.0 0.0 0.0 +In 0.0 2.68373 3.127 -0.0 0.0 0.0 +In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 +P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 +P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 +P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 +P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 +8 +Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 +In 0.0 3.0007 3.22546 0.0 -0.0 0.0 +In 2.70741 3.0007 0.0 -0.0 0.0 0.0 +P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 +P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 +P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 +P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 +8 +Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 +In 0.0 2.59892 2.90815 0.0 -0.0 0.0 +In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 +P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 +P 4.69842 1.29946 1.45407 0.0 0.0 0.0 +P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 +P 4.69842 3.89837 4.36222 0.0 0.0 0.0 +8 +Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.99881 0.0 2.72584 0.0 0.0 0.0 +In 0.0 3.23837 2.72584 0.0 -0.0 0.0 +In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 +P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 +P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 +P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 +P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 +8 +Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.70412 0.0 2.75611 0.0 -0.0 0.0 +In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 +In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 +P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 +P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 +P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 +P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 +8 +Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 +In 0.0 3.08114 2.55164 0.0 0.0 -0.0 +In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 +P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 +P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 +P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 +P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 +8 +Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 +In 0.0 2.98253 2.90098 0.0 0.0 0.0 +In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 +P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 +P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 +P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 +P 3.83412 4.47379 4.35147 0.0 0.0 0.0 +8 +Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 +In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 +In 2.99763 2.70471 0.0 0.0 0.0 0.0 +P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 +P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 +P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 +P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 +8 +Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 +In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 +In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 +P 1.30539 1.38371 4.11971 0.0 0.0 0.0 +P 3.91618 1.38371 1.37324 0.0 0.0 0.0 +P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 +P 3.91618 4.15113 4.11971 0.0 0.0 0.0 +8 +Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 +In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 +In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 +P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 +P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 +P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 +P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 +8 +Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68334 0.0 2.61891 0.0 -0.0 0.0 +In 0.0 3.12189 2.61891 0.0 -0.0 0.0 +In 2.68334 3.12189 0.0 -0.0 0.0 0.0 +P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 +P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 +P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 +P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 +8 +Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 +In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 +In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 +P 1.36521 1.62097 3.87786 0.0 0.0 0.0 +P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 +P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 +P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 +8 +Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.8735 0.0 2.83841 0.0 0.0 -0.0 +In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 +In 2.8735 3.19549 0.0 0.0 0.0 -0.0 +P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 +P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 +P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 +P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 +8 +Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 +In 0.0 2.83052 3.08106 0.0 0.0 -0.0 +In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 +P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 +P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 +P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 +P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 +8 +Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 +In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 +In 2.83428 2.70113 0.0 0.0 0.0 0.0 +P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 +P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 +P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 +P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 +8 +Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 +In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 +In 3.10554 2.7257 0.0 -0.0 0.0 0.0 +P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 +P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 +P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 +P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 +8 +Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.89481 0.0 2.78105 0.0 0.0 -0.0 +In 0.0 2.55723 2.78105 0.0 0.0 0.0 +In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 +P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 +P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 +P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 +P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 +8 +Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 +In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 +In 2.92104 2.57441 0.0 0.0 -0.0 0.0 +P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 +P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 +P 1.46052 3.86161 1.59506 0.0 0.0 0.0 +P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 +8 +Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 +In 0.0 2.55503 3.05186 0.0 0.0 -0.0 +In 2.71714 2.55503 0.0 -0.0 0.0 0.0 +P 1.35857 1.27752 4.57778 0.0 0.0 0.0 +P 4.07571 1.27752 1.52593 0.0 0.0 0.0 +P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 +P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 +8 +Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 +In 0.0 3.19836 3.01602 -0.0 0.0 0.0 +In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 +P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 +P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 +P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 +P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 +8 +Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.60148 0.0 2.76621 0.0 -0.0 0.0 +In 0.0 2.93372 2.76621 0.0 0.0 0.0 +In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 +P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 +P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 +P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 +P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 +8 +Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.80581 0.0 2.66742 -0.0 0.0 0.0 +In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 +In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 +P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 +P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 +P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 +P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 +8 +Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 +In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 +In 2.64072 2.54816 0.0 0.0 0.0 0.0 +P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 +P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 +P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 +P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 +8 +Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.59664 0.0 2.76366 0.0 -0.0 0.0 +In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 +In 2.59664 2.63128 0.0 0.0 -0.0 0.0 +P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 +P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 +P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 +P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 +8 +Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 +In 0.0 2.8697 2.56415 0.0 -0.0 0.0 +In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 +P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 +P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 +P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 +P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 +8 +Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.72189 0.0 2.65237 -0.0 0.0 0.0 +In 0.0 3.14267 2.65237 -0.0 0.0 0.0 +In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 +P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 +P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 +P 1.36094 4.714 1.32618 0.0 0.0 -0.0 +P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 +8 +Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 +In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 +In 3.06805 2.83638 0.0 0.0 0.0 0.0 +P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 +P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 +P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 +P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 +8 +Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.00221 0.0 2.86807 0.0 0.0 -0.0 +In 0.0 2.97763 2.86807 0.0 0.0 0.0 +In 3.00221 2.97763 0.0 0.0 -0.0 0.0 +P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 +P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 +P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 +P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 +8 +Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.78663 0.0 2.69718 0.0 0.0 -0.0 +In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 +In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 +P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 +P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 +P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 +P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 +8 +Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 +In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 +In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 +P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 +P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 +P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 +P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 +8 +Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.20121 0.0 2.92225 0.0 0.0 -0.0 +In 0.0 2.98243 2.92225 0.0 0.0 -0.0 +In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 +P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 +P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 +P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 +P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 +8 +Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.56874 0.0 3.2035 -0.0 0.0 0.0 +In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 +In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 +P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 +P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 +P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 +P 3.85311 4.5498 4.80525 0.0 0.0 0.0 +8 +Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1076 0.0 3.21814 0.0 0.0 0.0 +In 0.0 3.16028 3.21814 0.0 0.0 -0.0 +In 3.1076 3.16028 0.0 -0.0 0.0 0.0 +P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 +P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 +P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 +P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 +8 +Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 +In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 +In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 +P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 +P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 +P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 +P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 +8 +Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.19052 0.0 2.89812 0.0 0.0 -0.0 +In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 +In 3.19052 3.24819 0.0 0.0 0.0 0.0 +P 1.59526 1.62409 4.34717 0.0 0.0 0.0 +P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 +P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 +P 4.78578 4.87228 4.34717 0.0 0.0 0.0 +8 +Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.20285 0.0 3.24176 0.0 -0.0 0.0 +In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 +In 3.20285 3.12765 0.0 0.0 -0.0 0.0 +P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 +P 4.80428 1.56383 1.62088 0.0 0.0 0.0 +P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 +P 4.80428 4.69148 4.86264 0.0 0.0 0.0 +8 +Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 +In 0.0 3.17758 2.71189 0.0 -0.0 0.0 +In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 +P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 +P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 +P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 +P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 +8 +Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.68475 0.0 3.0316 0.0 0.0 -0.0 +In 0.0 2.73003 3.0316 -0.0 0.0 0.0 +In 2.68475 2.73003 0.0 0.0 -0.0 0.0 +P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 +P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 +P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 +P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 +8 +Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.53751 0.0 3.0778 -0.0 0.0 0.0 +In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 +In 2.53751 2.7632 0.0 0.0 0.0 0.0 +P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 +P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 +P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 +P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 +8 +Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 +In 0.0 3.03358 3.06768 -0.0 0.0 0.0 +In 3.24386 3.03358 0.0 0.0 0.0 0.0 +P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 +P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 +P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 +P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 +8 +Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 +In 0.0 3.17158 2.88123 0.0 0.0 0.0 +In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 +P 1.34202 1.58579 4.32185 0.0 0.0 0.0 +P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 +P 1.34202 4.75737 1.44062 0.0 0.0 0.0 +P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 +8 +Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.84942 0.0 2.77156 -0.0 0.0 0.0 +In 0.0 3.22744 2.77156 0.0 0.0 0.0 +In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 +P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 +P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 +P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 +P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 +8 +Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.02371 0.0 3.05679 0.0 0.0 0.0 +In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 +In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 +P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 +P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 +P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 +P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 +8 +Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 +In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 +In 2.76895 2.68151 0.0 0.0 0.0 -0.0 +P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 +P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 +P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 +P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 +8 +Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 +In 0.0 2.83352 3.12962 0.0 0.0 0.0 +In 2.68948 2.83352 0.0 0.0 -0.0 0.0 +P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 +P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 +P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 +P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 +8 +Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 +In 0.0 2.92709 2.7313 0.0 0.0 -0.0 +In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 +P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 +P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 +P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 +P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 +8 +Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.582 0.0 2.9014 0.0 -0.0 0.0 +In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 +In 2.582 3.06174 0.0 0.0 0.0 0.0 +P 1.291 1.53087 4.3521 -0.0 0.0 0.0 +P 3.873 1.53087 1.4507 -0.0 0.0 0.0 +P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 +P 3.873 4.59261 4.3521 -0.0 0.0 0.0 +8 +Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 +In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 +In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 +P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 +P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 +P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 +P 4.2197 4.81936 4.5033 0.0 0.0 0.0 +8 +Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 +In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 +In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 +P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 +P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 +P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 +P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 +8 +Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.7716 0.0 2.84456 -0.0 0.0 0.0 +In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 +In 2.7716 2.96372 0.0 0.0 -0.0 0.0 +P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 +P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 +P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 +P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 +8 +Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 +In 0.0 2.57235 2.92641 0.0 0.0 -0.0 +In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 +P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 +P 4.06367 1.28617 1.46321 0.0 0.0 0.0 +P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 +P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 +8 +Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 +In 0.0 2.56642 3.13373 0.0 0.0 0.0 +In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 +P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 +P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 +P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 +P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 +8 +Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 +In 0.0 2.91858 3.11203 -0.0 0.0 0.0 +In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 +P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 +P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 +P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 +P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 +8 +Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 +In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 +In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 +P 1.54599 1.47733 4.84291 0.0 0.0 0.0 +P 4.63798 1.47733 1.6143 0.0 0.0 0.0 +P 1.54599 4.432 1.6143 -0.0 0.0 0.0 +P 4.63798 4.432 4.84291 0.0 0.0 0.0 +8 +Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 +In 0.0 2.89812 2.72475 -0.0 0.0 0.0 +In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 +P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 +P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 +P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 +P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 +8 +Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 +In 0.0 3.09363 2.89653 0.0 0.0 -0.0 +In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 +P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 +P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 +P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 +P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 +8 +Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 +In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 +In 2.98458 3.12672 0.0 -0.0 0.0 0.0 +P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 +P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 +P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 +P 4.47686 4.69008 4.39165 0.0 0.0 0.0 +8 +Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.95191 0.0 2.7126 0.0 0.0 -0.0 +In 0.0 3.08972 2.7126 -0.0 0.0 0.0 +In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 +P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 +P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 +P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 +P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 +8 +Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62355 0.0 3.13257 -0.0 0.0 0.0 +In 0.0 3.08165 3.13257 0.0 -0.0 0.0 +In 2.62355 3.08165 0.0 -0.0 0.0 0.0 +P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 +P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 +P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 +P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 +8 +Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 +In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 +In 2.80229 2.84726 0.0 0.0 -0.0 0.0 +P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 +P 4.20344 1.42363 1.2689 0.0 0.0 0.0 +P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 +P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 +8 +Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 +In 0.0 3.01776 2.72366 -0.0 0.0 0.0 +In 2.92263 3.01776 0.0 0.0 -0.0 0.0 +P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 +P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 +P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 +P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 +8 +Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 +In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 +In 2.63984 2.68016 0.0 0.0 -0.0 0.0 +P 1.31992 1.34008 4.43997 0.0 0.0 0.0 +P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 +P 1.31992 4.02024 1.47999 0.0 0.0 0.0 +P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 +8 +Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 +In 0.0 2.64761 3.07928 0.0 0.0 0.0 +In 2.59196 2.64761 0.0 -0.0 0.0 0.0 +P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 +P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 +P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 +P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 +8 +Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 +In 0.0 3.12938 3.08753 0.0 -0.0 0.0 +In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 +P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 +P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 +P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 +P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 +8 +Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.8434 0.0 2.69139 -0.0 0.0 0.0 +In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 +In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 +P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 +P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 +P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 +P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 +8 +Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.2111 0.0 2.84468 0.0 0.0 0.0 +In 0.0 2.60518 2.84468 0.0 0.0 0.0 +In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 +P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 +P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 +P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 +P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 +8 +Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 +In 0.0 2.83933 2.85537 -0.0 0.0 0.0 +In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 +P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 +P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 +P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 +P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 +8 +Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.89584 0.0 2.82435 0.0 0.0 -0.0 +In 0.0 2.97111 2.82435 0.0 0.0 0.0 +In 2.89584 2.97111 0.0 0.0 -0.0 0.0 +P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 +P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 +P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 +P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 +8 +Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 +In 0.0 3.1818 2.78556 0.0 0.0 -0.0 +In 3.24157 3.1818 0.0 -0.0 0.0 0.0 +P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 +P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 +P 1.62079 4.7727 1.39278 0.0 0.0 0.0 +P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 +8 +Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73345 0.0 2.98654 -0.0 0.0 0.0 +In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 +In 2.73345 3.14206 0.0 0.0 0.0 0.0 +P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 +P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 +P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 +P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 +8 +Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.60409 0.0 3.1419 0.0 -0.0 0.0 +In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 +In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 +P 1.30205 1.47128 4.71285 0.0 0.0 0.0 +P 3.90614 1.47128 1.57095 0.0 0.0 0.0 +P 1.30205 4.41385 1.57095 0.0 0.0 0.0 +P 3.90614 4.41385 4.71285 0.0 0.0 0.0 +8 +Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95364 0.0 3.01839 0.0 0.0 -0.0 +In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 +In 2.95364 2.80197 0.0 0.0 0.0 -0.0 +P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 +P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 +P 1.47682 4.20295 1.50919 0.0 0.0 0.0 +P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 +8 +Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 +In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 +In 3.24577 2.95842 0.0 0.0 -0.0 0.0 +P 1.62289 1.47921 4.02922 0.0 0.0 0.0 +P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 +P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 +P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 +8 +Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.56271 0.0 2.94116 0.0 0.0 -0.0 +In 0.0 3.14598 2.94116 0.0 -0.0 0.0 +In 2.56271 3.14598 0.0 0.0 0.0 -0.0 +P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 +P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 +P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 +P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 +8 +Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 +In 0.0 2.70735 2.83455 0.0 0.0 -0.0 +In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 +P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 +P 4.87487 1.35367 1.41728 0.0 0.0 0.0 +P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 +P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz new file mode 100644 index 0000000000..9899b2928c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz @@ -0,0 +1,11772 @@ +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 +In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 +In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 +In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 +In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 +In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 +In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 +In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 +In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 +In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 +In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 +In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 +In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 +In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 +In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 +In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 +In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 +In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 +In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 +In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 +In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 +In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 +In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 +In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 +In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 +In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 +In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 +In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 +In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 +In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 +In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 +In 10.2525 10.2525 16.09732 -0.004731 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stress="-10.83907 -0.56188 -0.56188 -0.56188 -10.83907 -0.56188 -0.56188 -0.56188 -10.83907" pbc="T T T" +In 11.58307 11.58307 8.78506 -0.008311 -0.008311 0.025254 +In 11.58307 8.78506 11.58307 -0.008311 0.025254 -0.008311 +In 8.78506 11.58307 11.58307 0.025254 -0.008311 -0.008311 +In 11.74551 8.81161 5.86818 0.003583 0.003899 -0.011034 +In 11.74551 5.86818 8.81161 0.003583 -0.011034 0.003899 +In 8.81161 11.74551 5.86818 0.003899 0.003583 -0.011034 +In 8.81161 5.86818 11.74551 0.003899 -0.011034 0.003583 +In 5.86818 11.74551 8.81161 -0.011034 0.003583 0.003899 +In 5.86818 8.81161 11.74551 -0.011034 0.003899 0.003583 +In 8.81031 5.90119 5.90119 0.002716 -0.000331 -0.000331 +In 5.90119 8.81031 5.90119 -0.000331 0.002716 -0.000331 +In 5.90119 5.90119 8.81031 -0.000331 -0.000331 0.002716 +In 14.64297 8.78041 8.78041 9.0e-5 0.0011 0.0011 +In 8.78041 14.64297 8.78041 0.0011 9.0e-5 0.0011 +In 8.78041 8.78041 14.64297 0.0011 0.0011 9.0e-5 +In 8.78836 8.78836 2.93736 0.000469 0.000469 -0.005688 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" +In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 +In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 +In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 +In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 +In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 +In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 +In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 +In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 +In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 +In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 +In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 +In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 +In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 +In 4.42481 10.20266 10.25156 -0.086332 0.174714 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5.84957 11.68873 0.002835 0.001301 0.033906 +P 11.70692 5.85858 2.93606 0.003527 -0.005972 -0.031018 +P 5.84957 2.90496 11.68873 0.001301 0.002835 0.033906 +P 5.85858 11.70692 2.93606 -0.005972 0.003527 -0.031018 +P 2.91376 5.85199 5.86948 0.027833 0.009245 -0.0122 +P 5.85199 2.91376 5.86948 0.009245 0.027833 -0.0122 +P 5.81654 5.81654 2.91065 0.023357 0.023357 0.010629 +P 2.92798 2.92798 8.7743 -0.002218 -0.002218 0.004702 +P 2.92757 8.78518 2.93379 -0.003061 -0.010893 -0.011324 +P 8.78518 2.92757 2.93379 -0.010893 -0.003061 -0.011324 +P 2.92785 2.92785 2.92715 0.008537 0.008537 -0.006866 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33593847 stress="-2.5053 1.00567 0.17919 1.00567 -2.5053 0.17919 0.17919 0.17919 -1.01385" pbc="T T T" +In 8.78546 8.78546 8.83939 -0.003013 -0.003013 -0.03702 +In 10.34252 10.34252 10.3708 0.004087 0.004087 0.003111 +In 10.28515 7.27666 7.16466 0.059324 -0.023977 0.010772 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2.92715 2.92715 8.78708 0.003611 0.003611 -0.03498 +P 2.92629 8.78313 2.93045 0.005374 0.00196 0.0142 +P 8.78313 2.92629 2.93045 0.00196 0.005374 0.0142 +P 2.92791 2.92791 2.9308 -0.001548 -0.001548 -0.000174 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3415103 stress="-2.40387 0.63106 -0.10014 0.63106 -2.40387 -0.10014 -0.10014 -0.10014 -1.10629" pbc="T T T" +In 8.78464 8.78464 8.82404 -0.010422 -0.010422 -0.036866 +In 10.33777 10.33777 10.37442 0.000355 0.000355 0.011034 +In 10.30221 7.26366 7.17911 0.009259 -0.027689 0.016751 +In 7.26366 10.30221 7.17911 -0.027689 0.009259 0.016751 +In 7.22919 7.22919 10.37328 0.003339 0.003339 0.003143 +In 1.46394 10.24425 7.32388 0.005533 0.019002 0.001326 +In 1.45442 7.3251 10.23652 0.001693 -0.021344 0.000736 +In 10.24425 1.46394 7.32388 0.019002 0.005533 0.001326 +In 10.2436 7.32127 1.47109 0.003118 -0.00919 0.022017 +In 7.3251 1.45442 10.23652 -0.021344 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stress="-2.28436 0.03748 0.01371 0.03748 -2.28436 0.01371 0.01371 0.01371 -1.23201" pbc="T T T" +In 8.7819 8.7819 8.80486 0.008742 0.008742 -0.012549 +In 10.33423 10.33423 10.37942 -0.015889 -0.015889 -0.027123 +In 10.31708 7.24812 7.19352 -0.015135 0.013311 -0.002573 +In 7.24812 10.31708 7.19352 0.013311 -0.015135 -0.002573 +In 7.23317 7.23317 10.37904 0.00303 0.00303 -0.028795 +In 1.46243 10.24127 7.32295 -0.0017 0.015458 -0.004214 +In 1.45802 7.32166 10.23591 -0.005151 -0.00745 0.008821 +In 10.24127 1.46243 7.32295 0.015458 -0.0017 -0.004214 +In 10.24549 7.31833 1.47529 0.019487 -0.002257 -0.011365 +In 7.32166 1.45802 10.23591 -0.00745 -0.005151 0.008821 +In 7.31833 10.24549 1.47529 -0.002257 0.019487 -0.011365 +In 10.25833 10.25833 4.36287 -0.012309 -0.012309 0.028601 +In 10.24049 4.40178 10.23464 0.0139 -4.5e-5 -0.006853 +In 4.40178 10.24049 10.23464 -4.5e-5 0.0139 -0.006853 +In 7.30517 7.30517 4.36266 0.030216 0.030216 0.03601 +In 7.32107 4.39652 7.32187 -0.010613 -0.005827 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3.42113 -0.08129 3.42113 -3.27561 -0.08129 -0.08129 -0.08129 -0.36634" pbc="T T T" +In 8.78113 8.78113 8.88792 0.006169 0.006169 -0.017577 +In 10.35769 10.35769 10.34293 -0.018432 -0.018432 0.05307 +In 10.22559 7.33624 7.06878 0.088232 -0.084707 0.102427 +In 7.33624 10.22559 7.06878 -0.084707 0.088232 0.102427 +In 7.2047 7.2047 10.34238 0.032751 0.032751 0.050943 +In 1.47123 10.27116 7.33741 0.018799 -0.033412 -0.010615 +In 1.42911 7.35294 10.24738 -0.001487 -0.03631 -0.039469 +In 10.27116 1.47123 7.33741 -0.033412 0.018799 -0.010615 +In 10.23713 7.32408 1.45811 0.002647 -0.000936 0.003895 +In 7.35294 1.42911 10.24738 -0.03631 -0.001487 -0.039469 +In 7.32408 10.23713 1.45811 -0.000936 0.002647 0.003895 +In 10.2616 10.2616 4.34669 0.031048 0.031048 -0.015429 +In 10.21758 4.41891 10.25669 0.025994 0.011374 -0.052959 +In 4.41891 10.21758 10.25669 0.011374 0.025994 -0.052959 +In 7.29993 7.29993 4.34559 -0.030265 -0.030265 -0.018368 +In 7.29644 4.38193 7.343 0.027339 -0.023693 -0.025335 +In 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32649438 stress="-2.68871 1.41452 -0.07929 1.41452 -2.68871 -0.07929 -0.07929 -0.07929 -0.95866" pbc="T T T" +In 8.78601 8.78601 8.85518 -0.012973 -0.012973 -0.018857 +In 10.35187 10.35187 10.36546 -0.023562 -0.023562 0.025548 +In 10.27281 7.29218 7.14285 -0.007648 -0.030093 -0.035184 +In 7.29218 10.27281 7.14285 -0.030093 -0.007648 -0.035184 +In 7.21613 7.21613 10.36377 0.013276 0.013276 0.007815 +In 1.47593 10.26002 7.33197 -0.032829 -0.043066 -0.025255 +In 1.43858 7.32968 10.23258 0.018856 0.01286 0.021373 +In 10.26002 1.47593 7.33197 -0.043066 -0.032829 -0.025255 +In 10.24117 7.32414 1.46683 -0.008921 -0.012428 -0.008283 +In 7.32968 1.43858 10.23258 0.01286 0.018856 0.021373 +In 7.32414 10.24117 1.46683 -0.012428 -0.008921 -0.008283 +In 10.27259 10.27259 4.34429 -0.018741 -0.018741 0.038729 +In 10.23683 4.41485 10.23395 -0.044441 0.009355 0.006314 +In 4.41485 10.23683 10.23395 0.009355 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34902465 stress="-2.50359 0.02338 0.0218 0.02338 -2.50359 0.0218 0.0218 0.0218 -0.92991" pbc="T T T" +In 8.78258 8.78258 8.78436 -0.002461 -0.002461 -0.007266 +In 10.31326 10.31326 10.39376 0.010421 0.010421 -0.012999 +In 10.31275 7.24882 7.17437 0.008889 -0.007541 0.009282 +In 7.24882 10.31275 7.17437 -0.007541 0.008889 0.009282 +In 7.24904 7.24904 10.39042 -0.009825 -0.009825 -0.00987 +In 1.45596 10.24373 7.32944 0.000749 -0.006952 -0.004036 +In 1.45659 7.31852 10.23552 -0.00147 0.005792 0.000883 +In 10.24373 1.45596 7.32944 -0.006952 0.000749 -0.004036 +In 10.25394 7.30753 1.4853 -0.008182 0.00816 -0.003534 +In 7.31852 1.45659 10.23552 0.005792 -0.00147 0.000883 +In 7.30753 10.25394 1.4853 0.00816 -0.008182 -0.003534 +In 10.25354 10.25354 4.37139 -0.005479 -0.005479 0.002583 +In 10.24282 4.39686 10.23509 -0.004368 0.001245 0.002443 +In 4.39686 10.24282 10.23509 0.001245 -0.004368 0.002443 +In 7.30794 7.30794 4.37073 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energy=-304.35042097 stress="-2.13239 0.0052 0.01587 0.0052 -2.13239 0.01587 0.01587 0.01587 -1.4637" pbc="T T T" +In 8.78081 8.78081 8.78246 0.001425 0.001425 0.001821 +In 10.32844 10.32844 10.36178 0.002516 0.002516 -0.011086 +In 10.32811 7.2332 7.20385 0.004549 0.001197 0.006994 +In 7.2332 10.32811 7.20385 0.001197 0.004549 0.006994 +In 7.23331 7.23331 10.36135 -0.001705 -0.001705 -0.006684 +In 1.46174 10.24337 7.32346 0.000326 -0.00019 0.000251 +In 1.46204 7.318 10.24077 -0.002736 0.004234 0.004146 +In 10.24337 1.46174 7.32346 -0.00019 0.000326 0.000251 +In 10.24659 7.3149 1.47411 0.001862 0.000726 -0.000994 +In 7.318 1.46204 10.24077 0.004234 -0.002736 0.004146 +In 7.3149 10.24659 1.47411 0.000726 0.001862 -0.000994 +In 10.24638 10.24638 4.38359 0.004865 0.004865 -0.004375 +In 10.2433 4.39241 10.24076 0.002078 -0.001992 0.003891 +In 4.39241 10.2433 10.24076 -0.001992 0.002078 0.003891 +In 7.31488 7.31488 4.38341 0.002039 0.002039 -0.003656 +In 7.31814 4.39227 7.32353 0.002228 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2.94677 -0.023742 -0.023742 -0.002726 +P 2.93076 2.93076 8.77998 -0.008851 -0.008851 -0.00815 +P 2.92746 8.78401 2.92508 0.000256 -0.003457 0.006178 +P 8.78401 2.92746 2.92508 -0.003457 0.000256 0.006178 +P 2.92763 2.92763 2.92624 -0.003563 -0.003563 0.003304 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34874576 stress="-1.20651 -0.0358 0.13491 -0.0358 -1.20651 0.13491 0.13491 0.13491 -3.92075" pbc="T T T" +In 8.78474 8.78474 8.78003 -0.010165 -0.010165 0.004659 +In 10.38122 10.38122 10.25106 0.019999 0.019999 -0.00184 +In 10.37975 7.18497 7.30903 0.002587 -0.006726 -0.028445 +In 7.18497 10.37975 7.30903 -0.006726 0.002587 -0.028445 +In 7.18377 7.18377 10.24882 0.017537 0.017537 0.047744 +In 1.48371 10.24755 7.2973 -0.008191 -0.028583 0.023266 +In 1.48144 7.31711 10.26082 0.010149 0.015877 -0.015346 +In 10.24755 1.48371 7.2973 -0.028583 -0.008191 0.023266 +In 10.22727 7.3375 1.43237 0.002122 0.001721 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10.2478 4.37532 10.25802 -0.019775 -0.002629 -0.00916 +In 4.37532 10.2478 10.25802 -0.002629 -0.019775 -0.00916 +In 7.33825 7.33825 4.41937 -0.015641 -0.015641 -0.007088 +In 7.31516 4.37399 7.30026 0.026803 0.005098 0.011602 +In 4.37399 7.31516 7.30026 0.005098 0.026803 0.011602 +In 1.49462 1.49462 10.26668 0.011678 0.011678 0.004528 +In 1.46033 10.2489 1.48943 0.023104 -0.011997 -0.01925 +In 10.2489 1.46033 1.48943 -0.011997 0.023104 -0.01925 +In 1.46242 7.31798 4.36098 0.009455 0.004987 0.010662 +In 1.49596 4.36135 7.29348 0.001869 0.006638 -0.004714 +In 7.31798 1.46242 4.36098 0.004987 0.009455 0.010662 +In 4.36135 1.49596 7.29348 0.006638 0.001869 -0.004714 +In 7.31577 4.3946 1.48891 0.011968 -0.01305 -0.007472 +In 4.3946 7.31577 1.48891 -0.01305 0.011968 -0.007472 +In 10.2492 4.39256 4.36352 -0.014178 1.8e-5 0.009313 +In 4.39256 10.2492 4.36352 1.8e-5 -0.014178 0.009313 +In 4.36118 4.36118 10.26527 0.004694 0.004694 -0.001376 +In 1.45945 1.45945 4.3786 0.015445 0.015445 0.004905 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2.9187 0.00286 0.02395 0.008723 -0.008259 -0.023792 +P 0.00286 2.9187 0.02395 -0.008259 0.008723 -0.023792 +P 11.69083 11.69083 2.95056 0.008097 0.008097 -0.014177 +P 2.938 0.00428 5.82808 -0.007319 -0.007475 0.026562 +P 0.00428 2.938 5.82808 -0.007475 -0.007319 0.026562 +P 2.93882 5.85421 0.02286 -0.015173 0.00182 -0.01793 +P 11.69051 5.87343 2.90283 0.013125 -0.011226 0.01567 +P 5.85421 2.93882 0.02286 0.00182 -0.015173 -0.01793 +P 5.87343 11.69051 2.90283 -0.011226 0.013125 0.01567 +P 2.91727 5.85526 5.82656 0.012055 -0.005912 0.029816 +P 5.85526 2.91727 5.82656 -0.005912 0.012055 0.029816 +P 5.87407 5.87407 2.94983 -0.015374 -0.015374 -0.010271 +P 2.92827 2.92827 8.77948 -0.001644 -0.001644 0.004527 +P 2.92841 8.78362 2.92506 0.001269 -0.004203 -0.004643 +P 8.78362 2.92841 2.92506 -0.004203 0.001269 -0.004643 +P 2.92784 2.92784 2.92592 0.00739 0.00739 -0.002532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34822044 stress="-1.33839 -0.08581 -0.02751 -0.08581 -1.33839 -0.02751 -0.02751 -0.02751 -3.41377" pbc="T T T" +In 8.78291 8.78291 8.78059 0.003966 0.003966 -0.004811 +In 10.37296 10.37296 10.27247 -0.008073 -0.008073 0.014692 +In 10.37037 7.19356 7.28705 0.003536 0.004005 -0.015851 +In 7.19356 10.37037 7.28705 0.004005 0.003536 -0.015851 +In 7.19471 7.19471 10.27259 -0.001717 -0.001717 0.005697 +In 1.48265 10.24811 7.30315 -0.005054 -0.013229 0.003366 +In 1.48132 7.31532 10.25549 -0.000434 0.020823 -0.009997 +In 10.24811 1.48265 7.30315 -0.013229 -0.005054 0.003366 +In 10.22825 7.33555 1.43425 0.018912 -0.019527 0.008256 +In 7.31532 1.48132 10.25549 0.020823 -0.000434 -0.009997 +In 7.33555 10.22825 1.43425 -0.019527 0.018912 0.008256 +In 10.226 10.226 4.41793 0.033839 0.033839 -0.013202 +In 10.24851 4.37582 10.25592 -0.016721 0.002873 -0.018874 +In 4.37582 10.24851 10.25592 0.002873 -0.016721 -0.018874 +In 7.3377 7.3377 4.41891 -0.02527 -0.02527 -0.018802 +In 7.31365 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" +In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 +In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 +In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 +In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 +In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 +In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 +In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 +In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 +In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 +In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 +In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 +In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 +In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 +In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 +In 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+64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34978822 stress="-1.90083 0.02813 0.02813 0.02813 -1.90083 0.02813 0.02813 0.02813 -1.90083" pbc="T T T" +In 8.78091 8.78091 8.78091 0.004621 0.004621 0.004621 +In 10.33788 10.33788 10.33788 0.006537 0.006537 0.006537 +In 10.33768 7.22464 7.22464 -0.001195 -0.00525 -0.00525 +In 7.22464 10.33768 7.22464 -0.00525 -0.001195 -0.00525 +In 7.22464 7.22464 10.33768 -0.00525 -0.00525 -0.001195 +In 1.46458 10.24343 7.31851 0.004685 -0.005216 0.005079 +In 1.46458 7.31851 10.24343 0.004685 0.005079 -0.005216 +In 10.24343 1.46458 7.31851 -0.005216 0.004685 0.005079 +In 10.24343 7.31851 1.46458 -0.005216 0.005079 0.004685 +In 7.31851 1.46458 10.24343 0.005079 0.004685 -0.005216 +In 7.31851 10.24343 1.46458 0.005079 -0.005216 0.004685 +In 10.24366 10.24366 4.38985 -0.004809 -0.004809 -0.004487 +In 10.24366 4.38985 10.24366 -0.004809 -0.004487 -0.004809 +In 4.38985 10.24366 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4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 +In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 +P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 +P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 +P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 +P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 +P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 +P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 +P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 +P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 +P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 +P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 +P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 +P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 +P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 +P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 +P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 +P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 +P 0.0023 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0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" +In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 +In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 +In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 +In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 +In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 +In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 +In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 +In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 +In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 +In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 +In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 +In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 +In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 +In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 +In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 +In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 +In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 +In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 +In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 +In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 +In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 +In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 +In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 +In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 +In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 +In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 +In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 +In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 +In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 +In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 +In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 +In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 +In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 +P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 +P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 +P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 +P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 +P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 +P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 +P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 +P 5.81971 0.03486 8.7823 -0.004627 0.003983 0.004609 +P 5.81971 8.7823 0.03486 -0.004627 0.004609 0.003983 +P 8.77884 5.82034 5.82034 0.001749 -0.004961 -0.004961 +P 5.82034 8.77884 5.82034 -0.004961 0.001749 -0.004961 +P 5.82034 5.82034 8.77884 -0.004961 -0.004961 0.001749 +P 2.92761 8.78068 8.78068 -0.002124 0.002345 0.002345 +P 8.78068 2.92761 8.78068 0.002345 -0.002124 0.002345 +P 8.78068 8.78068 2.92761 0.002345 0.002345 -0.002124 +P 2.92869 0.00213 0.00213 -0.002344 -0.001211 -0.001211 +P 0.00213 2.92869 0.00213 -0.001211 -0.002344 -0.001211 +P 0.00213 0.00213 2.92869 -0.001211 -0.001211 -0.002344 +P 2.92525 0.00264 5.85303 0.003846 -0.001634 -0.000887 +P 0.00264 2.92525 5.85303 -0.001634 0.003846 -0.000887 +P 2.92525 5.85303 0.00264 0.003846 -0.000887 -0.001634 +P 0.00264 5.85303 2.92525 -0.001634 -0.000887 0.003846 +P 5.85303 2.92525 0.00264 -0.000887 0.003846 -0.001634 +P 5.85303 0.00264 2.92525 -0.000887 -0.001634 0.003846 +P 2.93008 5.85207 5.85207 -0.007687 0.001107 0.001107 +P 5.85207 2.93008 5.85207 0.001107 -0.007687 0.001107 +P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 +P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 +P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 +P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 +P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" +In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 +In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 +In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 +In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 +In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 +In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 +In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 +In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 +In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 +In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 +In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 +In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 +In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 +In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 +In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 +In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 +In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 +In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 +In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 +In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 +In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 +In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 +In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 +In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 +In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 +In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 +In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 +In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 +In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 +In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 +In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 +In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 +In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 +P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 +P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 +P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 +P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 +P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 +P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 +P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 +P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 +P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 +P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 +P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 +P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 +P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 +P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 +P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 +P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 +P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 +P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 +P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 +P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 +P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 +P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 +P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 +P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 +P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 +P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 +P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 +P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 +P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 +P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 +P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" +In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 +In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 +In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 +In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 +In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 +In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 +In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 +In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 +In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 +In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 +In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 +In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 +In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 +In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 +In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 +In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 +In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 +In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 +In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 +In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 +In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 +In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 +In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 +In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 +In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 +In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 +In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 +In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 +In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 +In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 +In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 +In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 +In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 +P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 +P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 +P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 +P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 +P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 +P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 +P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 +P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 +P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 +P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 +P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 +P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 +P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 +P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 +P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 +P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 +P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 +P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 +P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 +P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 +P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 +P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 +P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 +P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 +P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 +P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 +P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 +P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 +P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 +P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 +P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" +In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 +In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 +In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 +In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 +In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 +In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 +In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 +In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 +In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 +In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 +In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 +In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 +In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 +In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 +In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 +In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 +In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 +In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 +In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 +In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 +In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 +In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 +In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 +In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 +In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 +In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 +In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 +In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 +In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 +In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 +In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 +In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 +In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 +P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 +P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 +P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 +P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 +P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 +P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 +P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 +P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 +P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 +P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 +P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 +P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 +P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 +P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 +P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 +P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 +P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 +P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 +P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 +P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 +P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 +P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 +P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 +P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 +P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 +P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 +P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 +P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 +P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 +P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 +P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz new file mode 100644 index 0000000000..c7955dd2b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz @@ -0,0 +1,4752 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" +In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 +In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 +In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 +In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 +In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 +In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 +In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 +In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 +In 5.86818 8.81161 0.03799 -0.018102 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61788836 stress="-13.67758 -1.07766 -1.07766 -1.07766 -13.67758 -1.07766 -1.07766 -1.07766 -13.67758" pbc="T T T" +In 11.60689 11.60689 8.80417 0.011221 0.011221 0.00034 +In 11.60689 8.80417 11.60689 0.011221 0.00034 0.011221 +In 8.80417 11.60689 11.60689 0.00034 0.011221 0.011221 +In 0.01981 8.80908 5.87977 0.001979 -0.007983 -0.008523 +In 0.01981 5.87977 8.80908 0.001979 -0.008523 -0.007983 +In 8.80908 0.01981 5.87977 -0.007983 0.001979 -0.008523 +In 8.80908 5.87977 0.01981 -0.007983 -0.008523 0.001979 +In 5.87977 0.01981 8.80908 -0.008523 0.001979 -0.007983 +In 5.87977 8.80908 0.01981 -0.008523 -0.007983 0.001979 +In 8.79823 5.86589 5.86589 -0.011499 0.005341 0.005341 +In 5.86589 8.79823 5.86589 0.005341 -0.011499 0.005341 +In 5.86589 5.86589 8.79823 0.005341 0.005341 -0.011499 +In 2.93566 8.78923 8.78923 0.00497 -0.000941 -0.000941 +In 8.78923 2.93566 8.78923 -0.000941 0.00497 -0.000941 +In 8.78923 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stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" +In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 +In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 +In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 +In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 +In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 +In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 +In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 +In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 +In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 +In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 +In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 +In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 +In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 +In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 +In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 +In 2.94582 11.69301 11.69301 -0.191937 0.108464 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11.67921 11.67921 -0.105541 0.020686 0.020686 +In -0.03558 8.78109 5.89823 0.01488 0.029398 -0.031556 +In -0.03558 5.89823 8.78109 0.01488 -0.031556 0.029398 +In 8.78109 -0.03558 5.89823 0.029398 0.01488 -0.031556 +In 8.78109 5.89823 -0.03558 0.029398 -0.031556 0.01488 +In 5.89823 -0.03558 8.78109 -0.031556 0.01488 0.029398 +In 5.89823 8.78109 -0.03558 -0.031556 0.029398 0.01488 +In 8.74509 5.81383 5.81383 0.052862 0.07643 0.07643 +In 5.81383 8.74509 5.81383 0.07643 0.052862 0.07643 +In 5.81383 5.81383 8.74509 0.07643 0.07643 0.052862 +In 2.93266 8.78913 8.78913 -0.034053 0.023586 0.023586 +In 8.78913 2.93266 8.78913 0.023586 -0.034053 0.023586 +In 8.78913 8.78913 2.93266 0.023586 0.023586 -0.034053 +In 2.92285 0.0033 0.0033 0.02901 0.00379 0.00379 +In 0.0033 2.92285 0.0033 0.00379 0.02901 0.00379 +In 0.0033 0.0033 2.92285 0.00379 0.00379 0.02901 +In 2.92089 -0.01212 5.85246 -0.005454 -0.004013 -0.005924 +In -0.01212 2.92089 5.85246 -0.004013 -0.005454 -0.005924 +In 2.92089 5.85246 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1.42851 -0.012723 -0.004612 0.015931 +P 4.40629 7.31877 1.42851 -0.004612 -0.012723 0.015931 +P 10.23014 4.36505 4.36505 0.006447 0.016329 0.016329 +P 4.36505 10.23014 4.36505 0.016329 0.006447 0.016329 +P 4.36505 4.36505 10.23014 0.016329 0.016329 0.006447 +P 1.46261 1.46261 4.39085 0.030692 0.030692 0.022798 +P 1.46261 4.39085 1.46261 0.030692 0.022798 0.030692 +P 4.39085 1.46261 1.46261 0.022798 0.030692 0.030692 +P 4.40051 4.40051 4.40051 -0.023429 -0.023429 -0.023429 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.15660174 stress="-11.45401 0.48691 0.48691 0.48691 -11.45401 0.48691 0.48691 0.48691 -11.45401" pbc="T T T" +In 11.68452 11.68452 8.80898 -0.02055 -0.02055 -0.06116 +In 11.68452 8.80898 11.68452 -0.02055 -0.06116 -0.02055 +In 8.80898 11.68452 11.68452 -0.06116 -0.02055 -0.02055 +In -0.03522 8.78443 5.88837 0.020048 -0.047822 -0.019381 +In -0.03522 5.88837 8.78443 0.020048 -0.019381 -0.047822 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0.019429 -0.014449 +In 5.84985 -0.01567 2.92118 0.022819 -0.014449 0.019429 +In 2.90387 5.85063 5.85063 0.008574 -0.026091 -0.026091 +In 5.85063 2.90387 5.85063 -0.026091 0.008574 -0.026091 +In 5.85063 5.85063 2.90387 -0.026091 -0.026091 0.008574 +In 2.89987 2.89987 8.76681 0.051121 0.051121 -0.072264 +In 2.89987 8.76681 2.89987 0.051121 -0.072264 0.051121 +In 8.76681 2.89987 2.89987 -0.072264 0.051121 0.051121 +In 2.92909 2.92909 2.92909 0.06863 0.06863 0.06863 +P 8.74305 8.74305 8.74305 0.02072 0.02072 0.02072 +P 10.16517 10.16517 10.16517 0.032059 0.032059 0.032059 +P 10.13425 7.34929 7.34929 0.000143 0.009193 0.009193 +P 7.34929 10.13425 7.34929 0.009193 0.000143 0.009193 +P 7.34929 7.34929 10.13425 0.009193 0.009193 0.000143 +P 1.45246 10.23958 7.33451 0.024284 0.021231 -0.040419 +P 1.45246 7.33451 10.23958 0.024284 -0.040419 0.021231 +P 10.23958 1.45246 7.33451 0.021231 0.024284 -0.040419 +P 10.23958 7.33451 1.45246 0.021231 -0.040419 0.024284 +P 7.33451 1.45246 10.23958 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10.22043 4.37177 0.008736 0.070472 0.008736 +P 4.37177 4.37177 10.22043 0.008736 0.008736 0.070472 +P 1.46715 1.46715 4.39336 -0.028585 -0.028585 0.001838 +P 1.46715 4.39336 1.46715 -0.028585 0.001838 -0.028585 +P 4.39336 1.46715 1.46715 0.001838 -0.028585 -0.028585 +P 4.4017 4.4017 4.4017 -0.076542 -0.076542 -0.076542 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.16958023 stress="-11.44755 0.61592 0.61592 0.61592 -11.44755 0.61592 0.61592 0.61592 -11.44755" pbc="T T T" +In 11.68488 11.68488 8.79877 -0.013428 -0.013428 -0.030073 +In 11.68488 8.79877 11.68488 -0.013428 -0.030073 -0.013428 +In 8.79877 11.68488 11.68488 -0.030073 -0.013428 -0.013428 +In -0.03365 8.78214 5.88354 0.004634 -0.031101 -0.008333 +In -0.03365 5.88354 8.78214 0.004634 -0.008333 -0.031101 +In 8.78214 -0.03365 5.88354 -0.031101 0.004634 -0.008333 +In 8.78214 5.88354 -0.03365 -0.031101 -0.008333 0.004634 +In 5.88354 -0.03365 8.78214 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0.014532 0.014532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61834593 stress="-14.41022 -1.36658 -1.36658 -1.36658 -14.41022 -1.36658 -1.36658 -1.36658 -14.41022" pbc="T T T" +In 11.58241 11.58241 8.78844 0.030924 0.030924 0.02709 +In 11.58241 8.78844 11.58241 0.030924 0.02709 0.030924 +In 8.78844 11.58241 11.58241 0.02709 0.030924 0.030924 +In 0.03514 8.81469 5.86703 -0.012626 -0.003826 0.007875 +In 0.03514 5.86703 8.81469 -0.012626 0.007875 -0.003826 +In 8.81469 0.03514 5.86703 -0.003826 -0.012626 0.007875 +In 8.81469 5.86703 0.03514 -0.003826 0.007875 -0.012626 +In 5.86703 0.03514 8.81469 0.007875 -0.012626 -0.003826 +In 5.86703 8.81469 0.03514 0.007875 -0.003826 -0.012626 +In 8.80822 5.89606 5.89606 -0.013749 -0.041581 -0.041581 +In 5.89606 8.80822 5.89606 -0.041581 -0.013749 -0.041581 +In 5.89606 5.89606 8.80822 -0.041581 -0.041581 -0.013749 +In 2.93937 8.78394 8.78394 0.008145 -0.003704 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0.49334 0.49334 -11.45055 0.49334 0.49334 0.49334 -11.45055" pbc="T T T" +In 11.68454 11.68454 8.78729 0.002304 0.002304 -0.005456 +In 11.68454 8.78729 11.68454 0.002304 -0.005456 0.002304 +In 8.78729 11.68454 11.68454 -0.005456 0.002304 0.002304 +In -0.03252 8.77815 5.87841 -0.002454 -0.0066 -0.001423 +In -0.03252 5.87841 8.77815 -0.002454 -0.001423 -0.0066 +In 8.77815 -0.03252 5.87841 -0.0066 -0.002454 -0.001423 +In 8.77815 5.87841 -0.03252 -0.0066 -0.001423 -0.002454 +In 5.87841 -0.03252 8.77815 -0.001423 -0.002454 -0.0066 +In 5.87841 8.77815 -0.03252 -0.001423 -0.0066 -0.002454 +In 8.75521 5.84618 5.84618 -0.002384 0.00086 0.00086 +In 5.84618 8.75521 5.84618 0.00086 -0.002384 0.00086 +In 5.84618 5.84618 8.75521 0.00086 0.00086 -0.002384 +In 2.92976 8.78213 8.78213 -0.013593 -0.007323 -0.007323 +In 8.78213 2.92976 8.78213 -0.007323 -0.013593 -0.007323 +In 8.78213 8.78213 2.92976 -0.007323 -0.007323 -0.013593 +In 2.92998 0.0075 0.0075 -0.013849 -0.011902 -0.011902 +In 0.0075 2.92998 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1.43369 4.3935 7.31923 0.007926 0.003347 -0.009427 +P 7.31923 1.43369 4.3935 -0.009427 0.007926 0.003347 +P 4.3935 1.43369 7.31923 0.003347 0.007926 -0.009427 +P 7.31923 4.3935 1.43369 -0.009427 0.003347 0.007926 +P 4.3935 7.31923 1.43369 0.003347 -0.009427 0.007926 +P 10.22432 4.38033 4.38033 0.003415 0.010602 0.010602 +P 4.38033 10.22432 4.38033 0.010602 0.003415 0.010602 +P 4.38033 4.38033 10.22432 0.010602 0.010602 0.003415 +P 1.46686 1.46686 4.39769 -0.005499 -0.005499 -0.005538 +P 1.46686 4.39769 1.46686 -0.005499 -0.005538 -0.005499 +P 4.39769 1.46686 1.46686 -0.005538 -0.005499 -0.005499 +P 4.39238 4.39238 4.39238 0.00141 0.00141 0.00141 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17877877 stress="-11.45927 0.25861 0.25861 0.25861 -11.45927 0.25861 0.25861 0.25861 -11.45927" pbc="T T T" +In 11.68388 11.68388 8.78277 0.014326 0.014326 -0.003033 +In 11.68388 8.78277 11.68388 0.014326 -0.003033 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18466424 stress="-11.47031 0.1137 0.1137 0.1137 -11.47031 0.1137 0.1137 0.1137 -11.47031" pbc="T T T" +In 11.68755 11.68755 8.77661 -0.01047 -0.01047 -0.002809 +In 11.68755 8.77661 11.68755 -0.01047 -0.002809 -0.01047 +In 8.77661 11.68755 11.68755 -0.002809 -0.01047 -0.01047 +In -0.03185 8.77381 5.86897 0.00827 0.006214 0.005534 +In -0.03185 5.86897 8.77381 0.00827 0.005534 0.006214 +In 8.77381 -0.03185 5.86897 0.006214 0.00827 0.005534 +In 8.77381 5.86897 -0.03185 0.006214 0.005534 0.00827 +In 5.86897 -0.03185 8.77381 0.005534 0.00827 0.006214 +In 5.86897 8.77381 -0.03185 0.005534 0.006214 0.00827 +In 8.76042 5.8606 5.8606 0.008039 -0.002575 -0.002575 +In 5.8606 8.76042 5.8606 -0.002575 0.008039 -0.002575 +In 5.8606 5.8606 8.76042 -0.002575 -0.002575 0.008039 +In 2.92018 8.77618 8.77618 0.001568 -0.008089 -0.008089 +In 8.77618 2.92018 8.77618 -0.008089 0.001568 -0.008089 +In 8.77618 8.77618 2.92018 -0.008089 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0.12284 0.12284 0.12284 -11.45656 0.12284 0.12284 0.12284 -11.45656" pbc="T T T" +In 11.68547 11.68547 8.77491 -0.000892 -0.000892 -0.003601 +In 11.68547 8.77491 11.68547 -0.000892 -0.003601 -0.000892 +In 8.77491 11.68547 11.68547 -0.003601 -0.000892 -0.000892 +In -0.02876 8.77544 5.86592 -0.000198 -0.000413 0.00106 +In -0.02876 5.86592 8.77544 -0.000198 0.00106 -0.000413 +In 8.77544 -0.02876 5.86592 -0.000413 -0.000198 0.00106 +In 8.77544 5.86592 -0.02876 -0.000413 0.00106 -0.000198 +In 5.86592 -0.02876 8.77544 0.00106 -0.000198 -0.000413 +In 5.86592 8.77544 -0.02876 0.00106 -0.000413 -0.000198 +In 8.76626 5.86385 5.86385 0.002877 -0.000989 -0.000989 +In 5.86385 8.76626 5.86385 -0.000989 0.002877 -0.000989 +In 5.86385 5.86385 8.76626 -0.000989 -0.000989 0.002877 +In 2.91723 8.77285 8.77285 0.003053 0.000475 0.000475 +In 8.77285 2.91723 8.77285 0.000475 0.003053 0.000475 +In 8.77285 8.77285 2.91723 0.000475 0.000475 0.003053 +In 2.91664 -0.00666 -0.00666 -9.3e-5 -0.000643 -0.000643 +In 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18669351 stress="-11.45291 0.03909 0.03909 0.03909 -11.45291 0.03909 0.03909 0.03909 -11.45291" pbc="T T T" +In 11.68377 11.68377 8.77191 -0.002628 -0.002628 -0.00037 +In 11.68377 8.77191 11.68377 -0.002628 -0.00037 -0.002628 +In 8.77191 11.68377 11.68377 -0.00037 -0.002628 -0.002628 +In -0.02768 8.77593 5.8652 0.002576 -0.000549 0.000214 +In -0.02768 5.8652 8.77593 0.002576 0.000214 -0.000549 +In 8.77593 -0.02768 5.8652 -0.000549 0.002576 0.000214 +In 8.77593 5.8652 -0.02768 -0.000549 0.000214 0.002576 +In 5.8652 -0.02768 8.77593 0.000214 0.002576 -0.000549 +In 5.8652 8.77593 -0.02768 0.000214 -0.000549 0.002576 +In 8.76975 5.86369 5.86369 -0.001558 0.000244 0.000244 +In 5.86369 8.76975 5.86369 0.000244 -0.001558 0.000244 +In 5.86369 5.86369 8.76975 0.000244 0.000244 -0.001558 +In 2.9181 8.77197 8.77197 0.002255 0.001255 0.001255 +In 8.77197 2.9181 8.77197 0.001255 0.002255 0.001255 +In 8.77197 8.77197 2.9181 0.001255 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11.58894 11.58894 8.79474 0.015833 0.015833 0.0091 +In 11.58894 8.79474 11.58894 0.015833 0.0091 0.015833 +In 8.79474 11.58894 11.58894 0.0091 0.015833 0.015833 +In 0.03203 8.81444 5.86855 -0.005194 -0.01399 0.012515 +In 0.03203 5.86855 8.81444 -0.005194 0.012515 -0.01399 +In 8.81444 0.03203 5.86855 -0.01399 -0.005194 0.012515 +In 8.81444 5.86855 0.03203 -0.01399 0.012515 -0.005194 +In 5.86855 0.03203 8.81444 0.012515 -0.005194 -0.01399 +In 5.86855 8.81444 0.03203 0.012515 -0.01399 -0.005194 +In 8.80493 5.88637 5.88637 -0.001872 -0.004773 -0.004773 +In 5.88637 8.80493 5.88637 -0.004773 -0.001872 -0.004773 +In 5.88637 5.88637 8.80493 -0.004773 -0.004773 -0.001872 +In 2.94165 8.78359 8.78359 -0.011468 0.009057 0.009057 +In 8.78359 2.94165 8.78359 0.009057 -0.011468 0.009057 +In 8.78359 8.78359 2.94165 0.009057 0.009057 -0.011468 +In 2.89722 11.70079 11.70079 0.011338 0.001086 0.001086 +In 11.70079 2.89722 11.70079 0.001086 0.011338 0.001086 +In 11.70079 11.70079 2.89722 0.001086 0.001086 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4.37445 1.45568 0.018045 -0.004922 0.018045 +P 4.37445 1.45568 1.45568 -0.004922 0.018045 0.018045 +P 4.39348 4.39348 4.39348 0.015773 0.015773 0.015773 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03091647 stress="-14.36645 3.10266 3.10266 3.10266 -14.36645 3.10266 3.10266 3.10266 -14.36645" pbc="T T T" +In 11.62634 11.62634 8.90973 -0.008378 -0.008378 -0.022112 +In 11.62634 8.90973 11.62634 -0.008378 -0.022112 -0.008378 +In 8.90973 11.62634 11.62634 -0.022112 -0.008378 -0.008378 +In 11.6761 8.84924 5.90865 0.005204 -0.023387 -0.00511 +In 11.6761 5.90865 8.84924 0.005204 -0.00511 -0.023387 +In 8.84924 11.6761 5.90865 -0.023387 0.005204 -0.00511 +In 8.84924 5.90865 11.6761 -0.023387 -0.00511 0.005204 +In 5.90865 11.6761 8.84924 -0.00511 0.005204 -0.023387 +In 5.90865 8.84924 11.6761 -0.00511 -0.023387 0.005204 +In 8.77827 5.83373 5.83373 -0.011603 0.00309 0.00309 +In 5.83373 8.77827 5.83373 0.00309 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0664563 stress="-14.03665 2.46482 2.46482 2.46482 -14.03665 2.46482 2.46482 2.46482 -14.03665" pbc="T T T" +In 11.63471 11.63471 8.90254 0.003858 0.003858 0.004283 +In 11.63471 8.90254 11.63471 0.003858 0.004283 0.003858 +In 8.90254 11.63471 11.63471 0.004283 0.003858 0.003858 +In 11.68009 8.84298 5.89964 -0.006182 -0.001807 0.001091 +In 11.68009 5.89964 8.84298 -0.006182 0.001091 -0.001807 +In 8.84298 11.68009 5.89964 -0.001807 -0.006182 0.001091 +In 8.84298 5.89964 11.68009 -0.001807 0.001091 -0.006182 +In 5.89964 11.68009 8.84298 0.001091 -0.006182 -0.001807 +In 5.89964 8.84298 11.68009 0.001091 -0.001807 -0.006182 +In 8.77424 5.83159 5.83159 -0.002328 0.001162 0.001162 +In 5.83159 8.77424 5.83159 0.001162 -0.002328 0.001162 +In 5.83159 5.83159 8.77424 0.001162 0.001162 -0.002328 +In 2.91131 8.76766 8.76766 -0.005724 -0.000179 -0.000179 +In 8.76766 2.91131 8.76766 -0.000179 -0.005724 -0.000179 +In 8.76766 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0.00169 +P 10.06649 10.06649 10.06649 0.003519 0.003519 0.003519 +P 10.09852 7.39376 7.39376 -0.002999 0.001841 0.001841 +P 7.39376 10.09852 7.39376 0.001841 -0.002999 0.001841 +P 7.39376 7.39376 10.09852 0.001841 0.001841 -0.002999 +P 1.4498 10.27739 7.35803 -0.00525 0.001472 0.000385 +P 1.4498 7.35803 10.27739 -0.00525 0.000385 0.001472 +P 10.27739 1.4498 7.35803 0.001472 -0.00525 0.000385 +P 10.27739 7.35803 1.4498 0.001472 0.000385 -0.00525 +P 7.35803 1.4498 10.27739 0.000385 -0.00525 0.001472 +P 7.35803 10.27739 1.4498 0.000385 0.001472 -0.00525 +P 10.24257 10.24257 4.36871 -0.001967 -0.001967 -0.000382 +P 10.24257 4.36871 10.24257 -0.001967 -0.000382 -0.001967 +P 4.36871 10.24257 10.24257 -0.000382 -0.001967 -0.001967 +P 7.31151 7.31151 4.37914 0.001756 0.001756 -0.001137 +P 7.31151 4.37914 7.31151 0.001756 -0.001137 0.001756 +P 4.37914 7.31151 7.31151 -0.001137 0.001756 0.001756 +P 1.45697 1.45697 10.24975 0.003722 0.003722 0.00146 +P 1.45697 10.24975 1.45697 0.003722 0.00146 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2.49356 -14.02019" pbc="T T T" +In 11.63557 11.63557 8.90258 0.000589 0.000589 0.006998 +In 11.63557 8.90258 11.63557 0.000589 0.006998 0.000589 +In 8.90258 11.63557 11.63557 0.006998 0.000589 0.000589 +In 11.67923 8.84273 5.89973 -0.003311 -0.000867 -0.00196 +In 11.67923 5.89973 8.84273 -0.003311 -0.00196 -0.000867 +In 8.84273 11.67923 5.89973 -0.000867 -0.003311 -0.00196 +In 8.84273 5.89973 11.67923 -0.000867 -0.00196 -0.003311 +In 5.89973 11.67923 8.84273 -0.00196 -0.003311 -0.000867 +In 5.89973 8.84273 11.67923 -0.00196 -0.000867 -0.003311 +In 8.77363 5.83179 5.83179 -0.000866 -3.0e-5 -3.0e-5 +In 5.83179 8.77363 5.83179 -3.0e-5 -0.000866 -3.0e-5 +In 5.83179 5.83179 8.77363 -3.0e-5 -3.0e-5 -0.000866 +In 2.91111 8.76758 8.76758 -0.01036 -7.0e-6 -7.0e-6 +In 8.76758 2.91111 8.76758 -7.0e-6 -0.01036 -7.0e-6 +In 8.76758 8.76758 2.91111 -7.0e-6 -7.0e-6 -0.01036 +In 2.92949 0.01741 0.01741 -0.005327 -0.002918 -0.002918 +In 0.01741 2.92949 0.01741 -0.002918 -0.005327 -0.002918 +In 0.01741 0.01741 2.92949 -0.002918 -0.002918 -0.005327 +In 2.92389 11.70161 5.86796 0.000542 -0.007023 0.001916 +In 11.70161 2.92389 5.86796 -0.007023 0.000542 0.001916 +In 2.92389 5.86796 11.70161 0.000542 0.001916 -0.007023 +In 11.70161 5.86796 2.92389 -0.007023 0.001916 0.000542 +In 5.86796 2.92389 11.70161 0.001916 0.000542 -0.007023 +In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 +In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 +In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 +In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 +In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 +In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 +In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 +In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 +P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 +P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 +P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 +P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 +P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 +P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 +P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 +P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 +P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 +P 7.3579 1.44928 10.27714 -0.000844 -0.003058 0.002217 +P 7.3579 10.27714 1.44928 -0.000844 0.002217 -0.003058 +P 10.24233 10.24233 4.3679 9.0e-5 9.0e-5 0.004547 +P 10.24233 4.3679 10.24233 9.0e-5 0.004547 9.0e-5 +P 4.3679 10.24233 10.24233 0.004547 9.0e-5 9.0e-5 +P 7.31174 7.31174 4.37892 -0.000697 -0.000697 -0.000119 +P 7.31174 4.37892 7.31174 -0.000697 -0.000119 -0.000697 +P 4.37892 7.31174 7.31174 -0.000119 -0.000697 -0.000697 +P 1.45741 1.45741 10.25037 0.003589 0.003589 0.002022 +P 1.45741 10.25037 1.45741 0.003589 0.002022 0.003589 +P 10.25037 1.45741 1.45741 0.002022 0.003589 0.003589 +P 1.42642 7.33397 4.42337 -0.002681 0.00114 0.004864 +P 1.42642 4.42337 7.33397 -0.002681 0.004864 0.00114 +P 7.33397 1.42642 4.42337 0.00114 -0.002681 0.004864 +P 4.42337 1.42642 7.33397 0.004864 -0.002681 0.00114 +P 7.33397 4.42337 1.42642 0.00114 0.004864 -0.002681 +P 4.42337 7.33397 1.42642 0.004864 0.00114 -0.002681 +P 10.24988 4.37709 4.37709 -0.001108 -0.002398 -0.002398 +P 4.37709 10.24988 4.37709 -0.002398 -0.001108 -0.002398 +P 4.37709 4.37709 10.24988 -0.002398 -0.002398 -0.001108 +P 1.47367 1.47367 4.40839 0.005034 0.005034 0.001844 +P 1.47367 4.40839 1.47367 0.005034 0.001844 0.005034 +P 4.40839 1.47367 1.47367 0.001844 0.005034 0.005034 +P 4.3935 4.3935 4.3935 0.005242 0.005242 0.005242 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0666919 stress="-14.00333 2.46678 2.46678 2.46678 -14.00333 2.46678 2.46678 2.46678 -14.00333" pbc="T T T" +In 11.6365 11.6365 8.90339 0.000937 0.000937 0.004885 +In 11.6365 8.90339 11.6365 0.000937 0.004885 0.000937 +In 8.90339 11.6365 11.6365 0.004885 0.000937 0.000937 +In 11.67801 8.84239 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11.70079 5.86812 2.92373 -0.00227 0.001799 0.001465 +In 5.86812 2.92373 11.70079 0.001799 0.001465 -0.00227 +In 5.86812 11.70079 2.92373 0.001799 -0.00227 0.001465 +In 2.91006 5.85417 5.85417 -0.003309 -0.001498 -0.001498 +In 5.85417 2.91006 5.85417 -0.001498 -0.003309 -0.001498 +In 5.85417 5.85417 2.91006 -0.001498 -0.001498 -0.003309 +In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 +In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 +In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 +In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 +P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 +P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 +P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 +P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 +P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 +P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 +P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 +P 10.27713 1.44841 7.35768 0.001091 -0.003776 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10.24946 4.37723 4.37723 0.001764 0.001642 0.001642 +P 4.37723 10.24946 4.37723 0.001642 0.001764 0.001642 +P 4.37723 4.37723 10.24946 0.001642 0.001642 0.001764 +P 1.47423 1.47423 4.40873 0.000178 0.000178 0.003769 +P 1.47423 4.40873 1.47423 0.000178 0.003769 0.000178 +P 4.40873 1.47423 1.47423 0.003769 0.000178 0.000178 +P 4.39369 4.39369 4.39369 0.003626 0.003626 0.003626 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066714 stress="-13.9942 2.45463 2.45463 2.45463 -13.9942 2.45463 2.45463 2.45463 -13.9942" pbc="T T T" +In 11.63694 11.63694 8.90378 0.001289 0.001289 0.003949 +In 11.63694 8.90378 11.63694 0.001289 0.003949 0.001289 +In 8.90378 11.63694 11.63694 0.003949 0.001289 0.001289 +In 11.67741 8.84222 5.89953 0.003487 0.001614 -0.000599 +In 11.67741 5.89953 8.84222 0.003487 -0.000599 0.001614 +In 8.84222 11.67741 5.89953 0.001614 0.003487 -0.000599 +In 8.84222 5.89953 11.67741 0.001614 -0.000599 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0.016503 +P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 +P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 +P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 +P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 +P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" +In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 +In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 +In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 +In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 +In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 +In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 +In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 +In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 +In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 +In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 +In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 +In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 +In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 +In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 +In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 +In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 +In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 +In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 +In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 +In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 +In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 +In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 +In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 +In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 +In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 +In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 +In 5.85404 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4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 +P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 +P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 +P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 +P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 +P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 +P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 +P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 +P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 +P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 +P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 +P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 +P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 +P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 +P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 +P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 +P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 +P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 +P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 +P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" +In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 +In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 +In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 +In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 +In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 +In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 +In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 +In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 +In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 +In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 +In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 +In 5.83136 5.83136 8.77496 0.002638 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2.91309 0.001596 0.000676 0.000676 +In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 +P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 +P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 +P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 +P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 +P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 +P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 +P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 +P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 +P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 +P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 +P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 +P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 +P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 +P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 +P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 +P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 +P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 +P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 +P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 +P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 +P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 +P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 +P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 +P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 +P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 +P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 +P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 +P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 +P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 +P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 +P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 +P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 +P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz new file mode 100644 index 0000000000..cbbbc4a80c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz @@ -0,0 +1,1188 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" +In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 +In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 +In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 +In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 +In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 +In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 +In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 +In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 +In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 +In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 +In 10.24382 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8.7958 2.89644 2.89644 -0.005264 -0.00042 -0.00042 +P 2.9294 2.9294 2.9294 -0.000297 -0.000297 -0.000297 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472868 stress="-8.08598 0.1802 0.1802 0.1802 -8.08598 0.1802 0.1802 0.1802 -8.08598" pbc="T T T" +In 8.8664 8.8664 8.8664 -0.003806 -0.003806 -0.003806 +In 10.31699 7.29452 7.29452 0.002141 -0.001156 -0.001156 +In 7.29452 10.31699 7.29452 -0.001156 0.002141 -0.001156 +In 7.29452 7.29452 10.31699 -0.001156 -0.001156 0.002141 +In 1.41739 10.19063 7.34479 -0.00047 -0.001545 0.001378 +In 1.41739 7.34479 10.19063 -0.00047 0.001378 -0.001545 +In 10.19063 1.41739 7.34479 -0.001545 -0.00047 0.001378 +In 10.19063 7.34479 1.41739 -0.001545 0.001378 -0.00047 +In 7.34479 1.41739 10.19063 0.001378 -0.00047 -0.001545 +In 7.34479 10.19063 1.41739 0.001378 -0.001545 -0.00047 +In 10.24554 10.24554 4.40251 0.002526 0.002526 0.001868 +In 10.24554 4.40251 10.24554 0.002526 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472371 stress="-8.08674 0.18572 0.18572 0.18572 -8.08674 0.18572 0.18572 0.18572 -8.08674" pbc="T T T" +In 8.86643 8.86643 8.86643 -0.00537 -0.00537 -0.00537 +In 10.31676 7.29432 7.29432 0.001883 -0.000407 -0.000407 +In 7.29432 10.31676 7.29432 -0.000407 0.001883 -0.000407 +In 7.29432 7.29432 10.31676 -0.000407 -0.000407 0.001883 +In 1.41733 10.19063 7.34504 -0.000154 -0.001535 0.001441 +In 1.41733 7.34504 10.19063 -0.000154 0.001441 -0.001535 +In 10.19063 1.41733 7.34504 -0.001535 -0.000154 0.001441 +In 10.19063 7.34504 1.41733 -0.001535 0.001441 -0.000154 +In 7.34504 1.41733 10.19063 0.001441 -0.000154 -0.001535 +In 7.34504 10.19063 1.41733 0.001441 -0.001535 -0.000154 +In 10.24556 10.24556 4.40272 0.003209 0.003209 0.001909 +In 10.24556 4.40272 10.24556 0.003209 0.001909 0.003209 +In 4.40272 10.24556 10.24556 0.001909 0.003209 0.003209 +In 7.30994 7.30994 4.40773 -0.001555 -0.001555 -0.004239 +In 7.30994 4.40773 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0.010235 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95871976 stress="-8.1395 0.13572 0.13572 0.13572 -8.1395 0.13572 0.13572 0.13572 -8.1395" pbc="T T T" +In 8.86341 8.86341 8.86341 0.004976 0.004976 0.004976 +In 10.33187 7.30167 7.30167 -0.026255 -0.009051 -0.009051 +In 7.30167 10.33187 7.30167 -0.009051 -0.026255 -0.009051 +In 7.30167 7.30167 10.33187 -0.009051 -0.009051 -0.026255 +In 1.40758 10.18252 7.3448 0.019397 0.020519 -0.00597 +In 1.40758 7.3448 10.18252 0.019397 -0.00597 0.020519 +In 10.18252 1.40758 7.3448 0.020519 0.019397 -0.00597 +In 10.18252 7.3448 1.40758 0.020519 -0.00597 0.019397 +In 7.3448 1.40758 10.18252 -0.00597 0.019397 0.020519 +In 7.3448 10.18252 1.40758 -0.00597 0.020519 0.019397 +In 10.24449 10.24449 4.40035 -0.002914 -0.002914 -0.003501 +In 10.24449 4.40035 10.24449 -0.002914 -0.003501 -0.002914 +In 4.40035 10.24449 10.24449 -0.003501 -0.002914 -0.002914 +In 7.31495 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0.13647 0.13647 0.13647 -8.13945 0.13647 0.13647 0.13647 -8.13945" pbc="T T T" +In 8.86385 8.86385 8.86385 0.015759 0.015759 0.015759 +In 10.33103 7.30075 7.30075 -0.022798 -0.01369 -0.01369 +In 7.30075 10.33103 7.30075 -0.01369 -0.022798 -0.01369 +In 7.30075 7.30075 10.33103 -0.01369 -0.01369 -0.022798 +In 1.4078 10.18408 7.34479 0.034698 0.012316 -0.011979 +In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 +In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 +In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 +In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 +In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 +In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 +In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 +In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 +In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 +In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 +In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 +In 1.45982 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5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 +P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 +P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 +P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 +P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" +In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 +In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 +In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 +In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 +In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 +In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 +In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 +In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 +In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 +In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 +In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 +In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 +In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 +In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 +In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 +In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 +In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 +In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 +In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 +In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 +In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 +In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 +In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 +In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 +In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 +In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 +In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 +In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 +In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 +In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 +In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 +In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 +P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 +P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 +P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 +P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 +P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 +P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 +P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 +P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 +P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 +P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 +P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 +P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 +P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 +P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 +P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 +P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 +P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 +P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 +P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 +P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 +P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 +P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 +P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 +P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 +P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 +P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 +P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 +P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 +P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 +P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 +P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 +P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" +In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 +In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 +In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 +In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 +In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 +In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 +In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 +In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 +In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 +In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 +In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 +In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 +In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 +In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 +In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 +In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 +In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 +In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 +In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 +In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 +In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 +In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 +In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 +In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 +In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 +In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 +In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 +In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 +In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 +In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 +In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 +In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 +P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 +P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 +P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 +P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 +P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 +P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 +P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 +P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 +P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 +P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 +P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 +P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 +P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 +P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 +P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 +P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 +P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 +P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 +P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 +P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 +P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 +P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 +P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 +P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 +P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 +P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 +P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 +P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 +P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 +P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 +P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 +P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz new file mode 100644 index 0000000000..fa366176c1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz @@ -0,0 +1,9648 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" +In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 +In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 +In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 +In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 +In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 +In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 +In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 +In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 +In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 +In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 +In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 +In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 +In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 +In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 +In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 +In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 +In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 +In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 +In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 +In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 +In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 +In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 +In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 +In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 +In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 +In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 +In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 +In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 +In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 +In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 +In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 +In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 +In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 +P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 +P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 +P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 +P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 +P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 +P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 +P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 +P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 +P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 +P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 +P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 +P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 +P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 +P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 +P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 +P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 +P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 +P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 +P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 +P 1.56632 7.28717 4.27948 -0.220242 -0.210599 0.66809 +P 1.4414 4.41236 7.32774 0.085504 -0.055926 0.046347 +P 7.28717 1.56632 4.27948 -0.210599 -0.220242 0.66809 +P 4.41236 1.4414 7.32774 -0.055926 0.085504 0.046347 +P 7.28717 4.28744 1.57428 -0.399715 0.437481 -0.500975 +P 4.28744 7.28717 1.57428 0.437481 -0.399715 -0.500975 +P 10.27411 4.28744 4.27948 0.575424 0.529532 0.973906 +P 4.28744 10.27411 4.27948 0.529532 0.575424 0.973906 +P 4.41236 4.41236 10.23353 -0.075757 -0.075757 -0.073467 +P 1.46631 1.46631 4.38832 0.157348 0.157348 0.183222 +P 1.46631 4.38745 1.46544 0.018876 0.007791 -0.08857 +P 4.38745 1.46631 1.46544 0.007791 0.018876 -0.08857 +P 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5.90002 8.7807 0.000957 0.002298 -0.016126 +In 8.83023 0.14137 5.69666 0.002721 -0.001045 -0.006623 +In 8.83047 5.71582 0.16581 -0.001358 -0.002804 0.000696 +In 5.90002 11.66244 8.7807 0.002298 0.000957 -0.016126 +In 5.71582 8.83047 0.16581 -0.002804 -0.001358 0.000696 +In 8.73322 5.71699 5.69877 -0.002626 -0.003913 -0.006782 +In 5.71699 8.73322 5.69877 -0.003913 -0.002626 -0.006782 +In 5.89966 5.89966 8.7914 0.002452 0.002452 0.006751 +In 2.92723 8.78183 8.78413 0.002525 -0.004843 -0.00094 +In 8.78183 2.92723 8.78413 -0.004843 0.002525 -0.00094 +In 8.78117 8.78117 2.93182 0.001748 0.001748 -7.2e-5 +In 2.93768 0.02186 11.67653 -0.001033 0.001203 0.000467 +In 0.02186 2.93768 11.67653 0.001203 -0.001033 0.000467 +In 0.0341 0.0341 2.9094 -0.001438 -0.001438 -0.004483 +In 2.91738 0.02365 5.89438 0.000213 0.001746 0.000104 +In 0.02365 2.91738 5.89438 0.001746 0.000213 0.000104 +In 2.91748 5.83232 11.67587 -0.00069 0.000733 -0.002895 +In 0.03566 5.82217 2.9546 -0.002811 0.001348 0.009116 +In 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41673275 stress="4.56003 -0.01796 0.01231 -0.01796 4.56003 0.01231 0.01231 0.01231 14.09295" pbc="T T T" +In 8.78242 8.78242 10.06758 0.008963 0.008963 -0.00842 +In 8.78651 8.78651 7.50301 0.001869 0.001869 0.009561 +In 11.66105 11.66105 8.79552 0.001053 0.001053 0.001993 +In 0.13947 8.73006 0.16869 0.002371 -0.000819 0.000494 +In 8.73006 0.13947 0.16869 -0.000819 0.002371 0.000494 +In 0.13959 8.832 5.69539 0.000852 0.000299 0.004034 +In 11.66246 5.90066 8.77678 -0.000745 -0.001463 -0.001516 +In 8.832 0.13959 5.69539 0.000299 0.000852 0.004034 +In 8.83174 5.71652 0.16704 0.00371 -0.001971 0.002185 +In 5.90066 11.66246 8.77678 -0.001463 -0.000745 -0.001516 +In 5.71652 8.83174 0.16704 -0.001971 0.00371 0.002185 +In 8.73082 5.71707 5.69658 -0.002215 -0.003185 0.000563 +In 5.71707 8.73082 5.69658 -0.003185 -0.002215 0.000563 +In 5.90031 5.90031 8.79439 -0.000322 -0.000322 0.007514 +In 2.92762 8.7811 8.78442 -0.000903 0.003197 0.002055 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4.38224 4.38224 4.41018 -0.001234 -0.001234 -0.002858 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712856 stress="4.55437 0.00328 0.03596 0.00328 4.55437 0.03596 0.03596 0.03596 14.08662" pbc="T T T" +In 8.78367 8.78367 10.06753 0.002507 0.002507 0.000331 +In 8.78884 8.78884 7.50388 0.00155 0.00155 -0.001822 +In 11.6619 11.6619 8.8003 -0.000966 -0.000966 0.001726 +In 0.14062 8.72835 0.16865 -0.000569 -0.000985 0.000151 +In 8.72835 0.14062 0.16865 -0.000985 -0.000569 0.000151 +In 0.13999 8.83373 5.6961 -0.001902 0.0005 0.000853 +In 11.66185 5.90093 8.77122 -0.000273 -0.00017 -0.002005 +In 8.83373 0.13999 5.6961 0.0005 -0.001902 0.000853 +In 8.83392 5.71517 0.168 0.001264 0.002835 -0.000338 +In 5.90093 11.66185 8.77122 -0.00017 -0.000273 -0.002005 +In 5.71517 8.83392 0.168 0.002835 0.001264 -0.000338 +In 8.72797 5.71474 5.69512 -0.000789 0.000909 0.001567 +In 5.71474 8.72797 5.69512 0.000909 -0.000789 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energy=-308.41713559 stress="4.56005 0.00229 0.03509 0.00229 4.56005 0.03509 0.03509 0.03509 14.09021" pbc="T T T" +In 8.78363 8.78363 10.06754 0.002207 0.002207 -6.4e-5 +In 8.78875 8.78875 7.50389 0.001197 0.001197 -0.001446 +In 11.6619 11.6619 8.8001 -0.001 -0.001 0.001727 +In 0.14053 8.72839 0.16868 -0.000394 -0.000627 8.5e-5 +In 8.72839 0.14053 0.16868 -0.000627 -0.000394 8.5e-5 +In 0.13992 8.83368 5.69608 -0.001413 0.000279 0.000604 +In 11.6619 5.90088 8.77137 -0.000293 5.9e-5 -0.001226 +In 8.83368 0.13992 5.69608 0.000279 -0.001413 0.000604 +In 8.83388 5.71526 0.16802 0.000756 0.002371 -0.000435 +In 5.90088 11.6619 8.77137 5.9e-5 -0.000293 -0.001226 +In 5.71526 8.83388 0.16802 0.002371 0.000756 -0.000435 +In 8.72804 5.71483 5.69512 -0.000489 0.000929 0.001665 +In 5.71483 8.72804 5.69512 0.000929 -0.000489 0.001665 +In 5.90071 5.90071 8.80019 0.000666 0.000666 0.000751 +In 2.92781 8.78166 8.78591 -9.0e-6 -0.000105 -0.000427 +In 8.78166 2.92781 8.78591 -0.000105 -9.0e-6 -0.000427 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10.46294 7.09784 6.86976 9.9e-5 0.001122 -0.00091 +P 7.09784 10.46294 6.86976 0.001122 9.9e-5 -0.00091 +P 7.10086 7.10086 10.6996 -0.000168 -0.000168 -0.001263 +P 1.44936 10.23733 7.33219 -0.001261 0.000589 0.000573 +P 1.44959 7.32535 10.23937 -0.001658 -0.000949 -0.000562 +P 10.23733 1.44936 7.33219 0.000589 -0.001261 0.000573 +P 10.27081 7.29187 1.52528 7.3e-5 -0.00037 -0.00116 +P 7.32535 1.44959 10.23937 -0.000949 -0.001658 -0.000562 +P 7.29187 10.27081 1.52528 -0.00037 7.3e-5 -0.00116 +P 10.27111 10.27111 4.33882 -0.000404 -0.000404 0.001296 +P 10.2375 4.4061 10.23939 0.001112 0.001143 -0.000583 +P 4.4061 10.2375 10.23939 0.001143 0.001112 -0.000583 +P 7.29202 7.29202 4.33814 -8.1e-5 -8.1e-5 0.000352 +P 7.32547 4.4059 7.33227 -0.001507 0.000626 -0.000574 +P 4.4059 7.32547 7.33227 0.000626 -0.001507 -0.000574 +P 1.45272 1.45272 10.21649 -0.000382 -0.000382 0.000276 +P 1.54902 10.28536 1.50507 -0.001411 0.001554 -0.000975 +P 10.28536 1.54902 1.50507 0.001554 -0.001411 -0.000975 +P 1.54778 7.27776 4.35788 0.00317 0.000846 -0.000385 +P 1.45254 4.40391 7.35366 -0.000848 -0.001044 0.000484 +P 7.27776 1.54778 4.35788 0.000846 0.00317 -0.000385 +P 4.40391 1.45254 7.35366 -0.001044 -0.000848 0.000484 +P 7.27802 4.30705 1.50565 0.000407 -0.001735 0.000801 +P 4.30705 7.27802 1.50565 -0.001735 0.000407 0.000801 +P 10.2848 4.30642 4.35844 -0.000352 -1.0e-6 0.000564 +P 4.30642 10.2848 4.35844 -1.0e-6 -0.000352 0.000564 +P 4.40339 4.40339 10.21762 -8.4e-5 -8.4e-5 -0.000291 +P 1.47285 1.47285 4.41022 -0.00017 -0.00017 -0.000374 +P 1.47342 4.38207 1.45409 -0.00047 0.000331 0.000146 +P 4.38207 1.47342 1.45409 0.000331 -0.00047 0.000146 +P 4.38222 4.38222 4.40977 0.000303 0.000303 0.000767 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.32300748 stress="5.30389 -0.07315 -0.24579 -0.07315 5.30389 -0.24579 -0.24579 -0.24579 13.52578" pbc="T T T" +In 8.78095 8.78095 10.08476 -0.012844 -0.012844 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41309735 stress="4.58401 0.04947 -0.02947 0.04947 4.58401 -0.02947 -0.02947 -0.02947 14.14343" pbc="T T T" +In 8.78175 8.78175 10.06503 0.00189 0.00189 0.02448 +In 8.78286 8.78286 7.50293 0.004145 0.004145 -0.019858 +In 11.66111 11.66111 8.79545 0.000248 0.000248 -0.012101 +In 0.14363 8.73823 0.1717 0.004496 -0.007024 -0.015009 +In 8.73823 0.14363 0.1717 -0.007024 0.004496 -0.015009 +In 0.14303 8.8259 5.69343 0.00491 0.010501 0.008002 +In 11.66321 5.89905 8.77844 -0.000997 0.003579 -0.004024 +In 8.8259 0.14303 5.69343 0.010501 0.00491 0.008002 +In 8.82662 5.71581 0.16667 0.004674 -0.00905 -0.009223 +In 5.89905 11.66321 8.77844 0.003579 -0.000997 -0.004024 +In 5.71581 8.82662 0.16667 -0.00905 0.004674 -0.009223 +In 8.73795 5.71524 5.69861 -0.014562 -0.006938 0.003425 +In 5.71524 8.73795 5.69861 -0.006938 -0.014562 0.003425 +In 5.89852 5.89852 8.79299 0.006049 0.006049 -0.00989 +In 2.92797 8.78106 8.78476 -0.001407 -0.001802 -0.006177 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92019474 stress="5.29803 -0.62957 0.00048 -0.62957 5.29803 0.00048 0.00048 0.00048 4.40767" pbc="T T T" +In 8.78318 8.78318 9.02785 0.001086 0.001086 0.009052 +In 10.411 10.411 10.34736 -0.00058 -0.00058 -0.012435 +In 10.53769 7.02636 7.1207 0.002343 -0.00161 0.000647 +In 7.02636 10.53769 7.1207 -0.00161 0.002343 0.000647 +In 7.1554 7.1554 10.34694 -0.003652 -0.003652 -0.009958 +In 1.49371 10.23414 7.31951 -0.002274 0.003067 -0.001462 +In 1.49406 7.34995 10.30494 -0.003268 -0.004447 0.010035 +In 10.23414 1.49371 7.31951 0.003067 -0.002274 -0.001462 +In 10.24031 7.32421 1.47417 -0.003736 0.003507 -0.001322 +In 7.34995 1.49406 10.30494 -0.004447 -0.003268 0.010035 +In 7.32421 10.24031 1.47417 0.003507 -0.003736 -0.001322 +In 10.18573 10.18573 4.50814 -0.000337 -0.000337 0.007984 +In 10.21408 4.36351 10.30467 0.005724 0.002305 0.009169 +In 4.36351 10.21408 10.30467 0.002305 0.005724 0.009169 +In 7.37791 7.37791 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076701 stress="5.27924 -0.61086 0.00053 -0.61086 5.27924 0.00053 0.00053 0.00053 4.37267" pbc="T T T" +In 8.78236 8.78236 9.02799 0.001974 0.001974 -0.005659 +In 10.4112 10.4112 10.34343 0.002618 0.002618 -6.3e-5 +In 10.53788 7.02621 7.11893 -0.002697 0.003766 -0.005618 +In 7.02621 10.53788 7.11893 0.003766 -0.002697 -0.005618 +In 7.15368 7.15368 10.34298 -0.005105 -0.005105 0.000607 +In 1.49411 10.23289 7.31961 0.004063 -0.002703 0.000529 +In 1.49382 7.34858 10.30912 -0.003313 0.001255 -0.001781 +In 10.23289 1.49411 7.31961 -0.002703 0.004063 0.000529 +In 10.23687 7.32727 1.4739 0.000217 -0.000356 -0.001242 +In 7.34858 1.49382 10.30912 0.001255 -0.003313 -0.001781 +In 7.32727 10.23687 1.4739 -0.000356 0.000217 -0.001242 +In 10.18582 10.18582 4.51237 -0.001349 -0.001349 0.003321 +In 10.21574 4.36301 10.30918 -0.001189 0.004083 -0.002505 +In 4.36301 10.21574 10.30918 0.004083 -0.001189 -0.002505 +In 7.37807 7.37807 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0.003478 -0.00065 0.001759 +P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" +In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 +In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 +In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 +In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 +In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 +In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 +In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 +In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 +In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 +In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 +In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 +In 10.24281 10.24281 4.40187 -0.002379 -0.002379 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1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 +In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 +In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 +In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 +In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 +In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 +In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 +In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 +In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 +In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 +In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 +In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 +In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 +In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 +In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 +P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 +P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 +P 0.01807 8.77349 0.02696 0.000508 -0.00121 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2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 +P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 +P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 +P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 +P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 +P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 +P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 +P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 +P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 +P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 +P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" +In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 +In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 +In 10.24717 6.96354 7.14453 0.036767 -0.006577 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0.011328 0.003097 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" +In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 +In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 +In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 +In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 +In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 +In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 +In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 +In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 +In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 +In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 +In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 +In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 +In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 +In 4.38559 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energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" +In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 +In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 +In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 +In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 +In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 +In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 +In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 +In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 +In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 +In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 +In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 +In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 +In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 +In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 +In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 +In 7.2714 4.38102 7.33043 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7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 +P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 +P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 +P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 +P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 +P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 +P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 +P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 +P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 +P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 +P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 +P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 +P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 +P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 +P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 +P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 +P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 +P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 +P 0.00361 0.00361 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pbc="T T T" +In 8.96902 8.96902 9.30784 -0.023249 -0.023249 -0.058462 +In 10.595 10.595 10.52717 0.036673 0.036673 0.037102 +In 10.3102 7.21556 7.16711 -0.015028 -0.007684 -0.001068 +In 7.21556 10.3102 7.16711 -0.007684 -0.015028 -0.001068 +In 7.15212 7.15212 10.33968 -0.004145 -0.004145 -0.003146 +In 1.48891 10.24775 7.32814 0.002461 -0.008639 0.00136 +In 1.47105 7.33569 10.25113 0.005307 0.004366 -0.00558 +In 10.24775 1.48891 7.32814 -0.008639 0.002461 0.00136 +In 10.23541 7.33199 1.46729 -0.009944 8.6e-5 -0.003219 +In 7.33569 1.47105 10.25113 0.004366 0.005307 -0.00558 +In 7.33199 10.23541 1.46729 8.6e-5 -0.009944 -0.003219 +In 10.24873 10.24873 4.38627 -0.002797 -0.002797 -0.00206 +In 10.24298 4.38766 10.2562 -0.007225 -0.0015 6.0e-5 +In 4.38766 10.24298 10.2562 -0.0015 -0.007225 6.0e-5 +In 7.30831 7.30831 4.38663 -0.003862 -0.003862 -0.008875 +In 7.32475 4.37303 7.29512 -0.00728 -0.003822 -0.004453 +In 4.37303 7.32475 7.29512 -0.003822 -0.00728 -0.004453 +In 1.53226 1.53226 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21753989 stress="4.26171 3.3039 2.66853 3.3039 4.26171 2.66853 2.66853 2.66853 4.01446" pbc="T T T" +In 8.99691 8.99691 9.29356 0.025733 0.025733 0.045966 +In 10.61434 10.61434 10.55451 -0.012233 -0.012233 0.025416 +In 10.30287 7.20848 7.17022 -0.008243 -0.010752 -0.003823 +In 7.20848 10.30287 7.17022 -0.010752 -0.008243 -0.003823 +In 7.15741 7.15741 10.32141 0.006311 0.006311 -0.00515 +In 1.48969 10.24603 7.32766 -0.012219 -0.010369 0.004304 +In 1.47563 7.33598 10.25026 -0.00312 -0.002515 -0.007957 +In 10.24603 1.48969 7.32766 -0.010369 -0.012219 0.004304 +In 10.23278 7.33299 1.46531 -0.00194 -0.004569 -0.006596 +In 7.33598 1.47563 10.25026 -0.002515 -0.00312 -0.007957 +In 7.33299 10.23278 1.46531 -0.004569 -0.00194 -0.006596 +In 10.248 10.248 4.38537 -0.000725 -0.000725 0.006452 +In 10.24549 4.38789 10.25811 -0.007326 -0.004945 -0.00961 +In 4.38789 10.24549 10.25811 -0.004945 -0.007326 -0.00961 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5.84473 5.85472 -0.005707 0.00296 0.005388 +P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 +P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 +P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 +P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 +P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 +P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" +In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 +In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 +In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 +In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 +In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 +In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 +In 1.46534 7.33952 10.25368 0.011654 -0.005352 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0.01422 +P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 +P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz new file mode 100644 index 0000000000..03492a0ba6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz @@ -0,0 +1,22579 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" +In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 +In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 +In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 +In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 +In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 +In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 +In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 +In 8.76466 5.77721 0.05676 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1.47103 1.47103 4.36986 0.089816 0.089816 0.177462 +P 1.45609 4.39767 1.45765 0.026112 -0.011191 -0.015998 +P 4.39767 1.45609 1.45765 -0.011191 0.026112 -0.015998 +P 4.38272 4.38272 4.36986 -0.02597 -0.02597 0.30266 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21749882 stress="-1.091 2.08239 -0.01731 2.08239 -1.091 -0.01731 -0.01731 -0.01731 3.16549" pbc="T T T" +In 8.78304 8.78304 8.26406 -0.000556 -0.000556 0.020809 +In 0.05489 0.05489 8.71351 0.000523 0.000523 -0.012281 +In 0.07095 8.79328 0.03938 -0.001147 -0.00523 0.003945 +In 8.79328 0.07095 0.03938 -0.00523 -0.001147 0.003945 +In 0.0507 8.80712 5.7591 -0.005224 0.001916 -0.000853 +In 11.68538 5.87758 8.79616 0.004784 -0.007728 0.001344 +In 8.80712 0.0507 5.7591 0.001916 -0.005224 -0.000853 +In 8.77067 5.78505 0.03915 0.004055 0.000622 0.001001 +In 5.87758 11.68538 8.79616 -0.007728 0.004784 0.001344 +In 5.78505 8.77067 0.03915 0.000622 0.004055 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1.44894 0.002646 -0.00167 -0.004323 +P 4.37715 4.37715 4.39409 0.00565 0.00565 -0.005574 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21767879 stress="-1.09065 2.05739 -0.0176 2.05739 -1.09065 -0.0176 -0.0176 -0.0176 3.12124" pbc="T T T" +In 8.78317 8.78317 8.26441 -0.000835 -0.000835 0.041323 +In 0.05489 0.05489 8.71305 -2.9e-5 -2.9e-5 -0.011601 +In 0.07123 8.7931 0.03872 -0.003831 -0.005738 0.004184 +In 8.7931 0.07123 0.03872 -0.005738 -0.003831 0.004184 +In 0.05026 8.80723 5.75952 -0.005594 0.002799 -0.002872 +In 11.686 5.87717 8.79603 0.003409 -0.007983 0.004012 +In 8.80723 0.05026 5.75952 0.002799 -0.005594 -0.002872 +In 8.7707 5.78481 0.03869 0.005653 0.002584 0.000557 +In 5.87717 11.686 8.79603 -0.007983 0.003409 0.004012 +In 5.78481 8.7707 0.03869 0.002584 0.005653 0.000557 +In 8.75611 5.80676 5.76116 0.003808 0.00811 -0.007799 +In 5.80676 8.75611 5.76116 0.00811 0.003808 -0.007799 +In 5.80158 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21844972 stress="-1.12071 2.17034 0.00497 2.17034 -1.12071 0.00497 0.00497 0.00497 3.10619" pbc="T T T" +In 8.7833 8.7833 8.26856 -0.001623 -0.001623 0.026462 +In 0.05489 0.05489 8.71133 0.003898 0.003898 -0.010584 +In 0.07132 8.79232 0.0381 -0.002324 -0.003095 -0.003387 +In 8.79232 0.07132 0.0381 -0.003095 -0.002324 -0.003387 +In 0.0491 8.80764 5.75989 -0.007951 -0.001547 -0.006209 +In 11.68723 5.87586 8.79618 -0.000453 -0.001714 -0.003257 +In 8.80764 0.0491 5.75989 -0.001547 -0.007951 -0.006209 +In 8.77124 5.78466 0.03804 0.001721 0.003716 -0.00531 +In 5.87586 11.68723 8.79618 -0.001714 -0.000453 -0.003257 +In 5.78466 8.77124 0.03804 0.003716 0.001721 -0.00531 +In 8.75629 5.80804 5.76087 0.00059 0.006499 -0.005739 +In 5.80804 8.75629 5.76087 0.006499 0.00059 -0.005739 +In 5.80179 5.80179 8.71201 -0.003154 -0.003154 -0.007496 +In 2.92747 8.78268 8.75767 0.00248 7.1e-5 -0.002902 +In 8.78268 2.92747 8.75767 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0.0321 0.0321 0.0321 3.10053" pbc="T T T" +In 8.78346 8.78346 8.2737 -0.00266 -0.00266 0.006352 +In 0.05489 0.05489 8.70921 0.008743 0.008743 -0.007591 +In 0.07142 8.79135 0.03733 -0.000366 0.001187 -0.011977 +In 8.79135 0.07142 0.03733 0.001187 -0.000366 -0.011977 +In 0.04767 8.80815 5.76036 -0.009614 -0.007379 -0.010698 +In 11.68876 5.87424 8.79637 -0.006627 0.007556 -0.012467 +In 8.80815 0.04767 5.76036 -0.007379 -0.009614 -0.010698 +In 8.77191 5.78449 0.03725 -0.003886 0.005191 -0.011713 +In 5.87424 11.68876 8.79637 0.007556 -0.006627 -0.012467 +In 5.78449 8.77191 0.03725 0.005191 -0.003886 -0.011713 +In 8.75651 5.80964 5.76052 -0.00357 0.003292 -0.002841 +In 5.80964 8.75651 5.76052 0.003292 -0.00357 -0.002841 +In 5.80204 5.80204 8.71114 -0.010506 -0.010506 -0.018294 +In 2.92769 8.78288 8.75705 0.001961 -0.008057 -0.005731 +In 8.78288 2.92769 8.75705 -0.008057 0.001961 -0.005731 +In 8.7813 8.7813 2.881 0.001648 0.001648 -0.00379 +In 2.93487 0.00403 11.69318 -0.000427 -0.002059 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-0.00114 0.004144 0.019762 +P 7.23947 10.32496 7.13425 0.004144 -0.00114 0.019762 +P 7.11224 7.11224 10.39345 0.001628 0.001628 0.021935 +P 1.47485 10.24146 7.27985 -0.002639 0.004184 0.003734 +P 1.46875 7.32886 10.22748 -0.006514 0.003528 0.000624 +P 10.24146 1.47485 7.27985 0.004184 -0.002639 0.003734 +P 10.25628 7.30731 1.43991 -0.001214 0.0005 0.010423 +P 7.32886 1.46875 10.22748 0.003528 -0.006514 0.000624 +P 7.30731 10.25628 1.43991 0.0005 -0.001214 0.010423 +P 10.25312 10.25312 4.33577 -0.00797 -0.00797 -0.005355 +P 10.23432 4.38714 10.22796 0.005604 0.004233 0.003366 +P 4.38714 10.23432 10.22796 0.004233 0.005604 0.003366 +P 7.30989 7.30989 4.33587 0.009384 0.009384 -0.006287 +P 7.32235 4.38122 7.28056 0.007169 0.010243 0.006431 +P 4.38122 7.32235 7.28056 0.010243 0.007169 0.006431 +P 1.47771 1.47771 10.23577 -0.004742 -0.004742 0.004566 +P 1.51406 10.26333 1.49433 -0.012018 0.004221 0.006965 +P 10.26333 1.51406 1.49433 0.004221 -0.012018 0.006965 +P 1.4839 7.29716 4.36766 0.00309 -0.001236 -0.001353 +P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 +P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 +P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 +P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 +P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 +P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 +P 4.37444 10.26836 4.36871 -0.003608 0.003492 -0.012658 +P 4.3781 4.3781 10.23454 0.005692 0.005692 0.018719 +P 1.47729 1.47729 4.39268 0.009353 0.009353 -0.014604 +P 1.46272 4.3941 1.44733 0.005815 -0.007436 0.024356 +P 4.3941 1.46272 1.44733 -0.007436 0.005815 0.024356 +P 4.37892 4.37892 4.39296 -0.005843 -0.005843 -0.003963 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2191496 stress="-1.13613 1.96263 -0.02451 1.96263 -1.13613 -0.02451 -0.02451 -0.02451 3.1006" pbc="T T T" +In 8.78317 8.78317 8.2744 -0.001083 -0.001083 0.018425 +In 0.05585 0.05585 8.70837 -0.003194 -0.003194 0.007598 +In 0.07138 8.79148 0.03601 -0.001218 -0.002907 0.009342 +In 8.79148 0.07138 0.03601 -0.002907 -0.001218 0.009342 +In 0.04662 8.80734 5.75919 -0.002138 -0.001071 0.002963 +In 11.68803 5.87507 8.795 0.005952 -0.004471 0.000569 +In 8.80734 0.04662 5.75919 -0.001071 -0.002138 0.002963 +In 8.77148 5.78506 0.03596 0.006984 -0.000678 0.007686 +In 5.87507 11.68803 8.795 -0.004471 0.005952 0.000569 +In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 +In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 +In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 +In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 +In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 +In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 +In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 +In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 +In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 +In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 +In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 +In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 +In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 +In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 +In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 +In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 +In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 +In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 +In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 +In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 +In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 +In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 +In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 +P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 +P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 +P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 +P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 +P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 +P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 +P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 +P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 +P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 +P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 +P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 +P 10.25225 10.25225 4.33518 -0.00169 -0.00169 -0.001571 +P 10.23493 4.3876 10.22833 -0.001555 0.001506 -0.006716 +P 4.3876 10.23493 10.22833 0.001506 -0.001555 -0.006716 +P 7.31092 7.31092 4.33518 0.00144 0.00144 0.000197 +P 7.32313 4.38234 7.28127 -0.005756 -0.004513 -0.012469 +P 4.38234 7.32313 7.28127 -0.004513 -0.005756 -0.012469 +P 1.47719 1.47719 10.23627 0.006415 0.006415 -0.003917 +P 1.51275 10.26379 1.49509 0.007206 -0.011694 0.001624 +P 10.26379 1.51275 1.49509 -0.011694 0.007206 0.001624 +P 1.48424 7.29702 4.36751 -0.005175 -0.005452 0.001606 +P 1.45386 4.40173 7.33239 0.000398 0.010885 -0.006169 +P 7.29702 1.48424 4.36751 -0.005452 -0.005175 0.001606 +P 4.40173 1.45386 7.33239 0.010885 0.000398 -0.006169 +P 7.30075 4.34278 1.49531 0.00247 -0.000594 -0.002106 +P 4.34278 7.30075 1.49531 -0.000594 0.00247 -0.002106 +P 10.26875 4.37404 4.36732 -0.000811 0.005647 0.010942 +P 4.37404 10.26875 4.36732 0.005647 -0.000811 0.010942 +P 4.37872 4.37872 10.23659 -0.003547 -0.003547 -0.014306 +P 1.47831 1.47831 4.39108 -0.004869 -0.004869 -0.000484 +P 1.46335 4.39328 1.45 -0.000334 0.002769 -0.006209 +P 4.39328 1.46335 1.45 0.002769 -0.000334 -0.006209 +P 4.37827 4.37827 4.39253 0.002995 0.002995 -0.009437 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21923076 stress="-1.13877 2.07665 -0.00576 2.07665 -1.13877 -0.00576 -0.00576 -0.00576 3.09945" pbc="T T T" +In 8.78326 8.78326 8.27417 -0.001558 -0.001558 0.014564 +In 0.05555 0.05555 8.70864 0.000578 0.000578 0.002554 +In 0.07139 8.79144 0.03643 -0.00107 -0.001757 0.00258 +In 8.79144 0.07139 0.03643 -0.001757 -0.00107 0.00258 +In 0.04695 8.8076 5.75956 -0.004502 -0.002991 -0.001287 +In 11.68827 5.87481 8.79544 0.00204 -0.000767 -0.003445 +In 8.8076 0.04695 5.75956 -0.002991 -0.004502 -0.001287 +In 8.77162 5.78488 0.03637 0.003679 0.001248 0.001539 +In 5.87481 11.68827 8.79544 -0.000767 0.00204 -0.003445 +In 5.78488 8.77162 0.03637 0.001248 0.003679 0.001539 +In 8.75624 5.80989 5.76031 0.006022 0.00418 -0.003697 +In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 +In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 +In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 +In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 +In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 +In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 +In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 +In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 +In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 +In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 +In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 +In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 +In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 +In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 +In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 +In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 +In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 +In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 +In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 +In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 +In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 +P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 +P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 +P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 +P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 +P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 +P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 +P 1.46826 7.32913 10.22753 -0.000436 -0.003243 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0.001673 +P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 +P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 +P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 +P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 +P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 +P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 +P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 +P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" +In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 +In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 +In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 +In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 +In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 +In 11.68834 5.87488 8.79484 0.002489 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0.0049 +In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 +In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 +In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 +In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 +In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 +In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 +In 8.78317 2.92899 2.94663 -0.001391 -0.000301 0.002637 +In 2.9285 2.9285 2.90559 0.000121 0.000121 0.000762 +P 8.78327 8.78327 10.65787 0.000596 0.000596 0.01211 +P 10.45455 10.45455 10.39652 0.001839 0.001839 0.002111 +P 10.32428 7.24017 7.13631 -0.003843 0.00273 0.000574 +P 7.24017 10.32428 7.13631 0.00273 -0.003843 0.000574 +P 7.11144 7.11144 10.39508 -0.002762 -0.002762 -0.000152 +P 1.47447 10.24157 7.27959 -0.001142 -0.001593 -0.004487 +P 1.46809 7.32886 10.22724 0.001413 -0.002137 0.000644 +P 10.24157 1.47447 7.27959 -0.001593 -0.001142 -0.004487 +P 10.25625 7.30736 1.44085 0.001737 -0.000918 -0.002954 +P 7.32886 1.46809 10.22724 -0.002137 0.001413 0.000644 +P 7.30736 10.25625 1.44085 -0.000918 0.001737 -0.002954 +P 10.25198 10.25198 4.33497 -0.00065 -0.00065 -0.000968 +P 10.23492 4.38778 10.22792 0.001443 -0.000861 -0.00101 +P 4.38778 10.23492 10.22792 -0.000861 0.001443 -0.00101 +P 7.31119 7.31119 4.33509 0.001948 0.001948 -0.001223 +P 7.32285 4.38221 7.28051 -0.000705 1.2e-5 -0.006295 +P 4.38221 7.32285 7.28051 1.2e-5 -0.000705 -0.006295 +P 1.47756 1.47756 10.23607 0.001279 0.001279 0.003945 +P 1.51303 10.26305 1.49533 0.000903 -0.002345 5.0e-5 +P 10.26305 1.51303 1.49533 -0.002345 0.000903 5.0e-5 +P 1.48393 7.29662 4.3676 -0.001737 -0.00192 0.000545 +P 1.45399 4.40224 7.33205 0.001103 0.000353 -0.003757 +P 7.29662 1.48393 4.3676 -0.00192 -0.001737 0.000545 +P 4.40224 1.45399 7.33205 0.000353 0.001103 -0.003757 +P 7.30096 4.34288 1.49533 0.001791 0.001381 -0.0004 +P 4.34288 7.30096 1.49533 0.001381 0.001791 -0.0004 +P 10.26875 4.37437 4.36786 0.000288 0.000138 0.001063 +P 4.37437 10.26875 4.36786 0.000138 0.000288 0.001063 +P 4.37857 4.37857 10.23592 -0.000946 -0.000946 0.002983 +P 1.47814 1.47814 4.39078 -0.002829 -0.002829 -0.001398 +P 1.46343 4.39334 1.45 -0.00186 0.001148 -0.0019 +P 4.39334 1.46343 1.45 0.001148 -0.00186 -0.0019 +P 4.37838 4.37838 4.3918 0.001686 0.001686 -0.003579 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" +In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 +In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 +In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 +In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 +In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 +In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 +In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 +In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 +In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 +In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 +In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 +In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 +In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 +In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 +In 8.78208 2.92798 8.75658 0.000659 0.000629 -0.004284 +In 8.78178 8.78178 2.87915 -0.00169 -0.00169 -0.00371 +In 2.93487 0.00387 11.69382 0.000499 -0.002156 0.002794 +In 0.00387 2.93487 11.69382 -0.002156 0.000499 0.002794 +In 0.02584 0.02584 2.91156 -0.002393 -0.002393 -0.000185 +In 2.94167 0.01772 5.84771 -0.000811 0.001319 0.00358 +In 0.01772 2.94167 5.84771 0.001319 -0.000811 0.00358 +In 2.92129 5.8528 11.69347 0.001067 0.001799 0.001123 +In 11.70477 5.86052 2.91197 0.001408 -0.001563 0.002322 +In 5.8528 2.92129 11.69347 0.001799 0.001067 0.001123 +In 5.86052 11.70477 2.91197 -0.001563 0.001408 0.002322 +In 2.91504 5.83897 5.84831 0.001286 0.001605 0.003972 +In 5.83897 2.91504 5.84831 0.001605 0.001286 0.003972 +In 5.82981 5.82981 2.91151 0.00557 0.00557 -0.000594 +In 2.92797 2.92797 8.774 0.002271 0.002271 -0.000104 +In 2.92892 8.78303 2.94683 0.001209 -0.002387 0.00599 +In 8.78303 2.92892 2.94683 -0.002387 0.001209 0.00599 +In 2.92853 2.92853 2.90576 -0.000109 -0.000109 -0.000232 +P 8.78329 8.78329 10.65896 0.000953 0.000953 0.015237 +P 10.45539 10.45539 10.39674 -0.004139 -0.004139 0.005788 +P 10.32367 7.24057 7.1369 -0.002042 0.002351 -0.00082 +P 7.24057 10.32367 7.1369 0.002351 -0.002042 -0.00082 +P 7.11049 7.11049 10.39508 0.00386 0.00386 0.004091 +P 1.47428 10.24136 7.27904 -0.001031 -0.000326 -0.002988 +P 1.46791 7.32859 10.22695 0.003259 -0.000967 0.004208 +P 10.24136 1.47428 7.27904 -0.000326 -0.001031 -0.002988 +P 10.25632 7.30738 1.44101 0.002577 -0.001903 -0.005613 +P 7.32859 1.46791 10.22695 -0.000967 0.003259 0.004208 +P 7.30738 10.25632 1.44101 -0.001903 0.002577 -0.005613 +P 10.25143 10.25143 4.33456 0.002465 0.002465 0.000842 +P 10.23511 4.38812 10.22762 0.002138 -0.004147 0.001517 +P 4.38812 10.23511 10.22762 -0.004147 0.002138 0.001517 +P 7.31179 7.31179 4.33476 -0.000152 -0.000152 -0.000592 +P 7.32283 4.38244 7.27996 0.000232 -0.000169 -0.006129 +P 4.38244 7.32283 7.27996 -0.000169 0.000232 -0.006129 +P 1.47777 1.47777 10.23603 -0.000352 -0.000352 0.009188 +P 1.5129 10.26244 1.49582 0.000715 0.002026 -0.003331 +P 10.26244 1.5129 1.49582 0.002026 0.000715 -0.003331 +P 1.48373 7.29616 4.36763 -0.000936 0.000314 0.000368 +P 1.45435 4.40224 7.33189 -4.5e-5 -0.002191 -0.005076 +P 7.29616 1.48373 4.36763 0.000314 -0.000936 0.000368 +P 4.40224 1.45435 7.33189 -0.002191 -4.5e-5 -0.005076 +P 7.30126 4.34325 1.49571 0.001115 0.000632 -0.002525 +P 4.34325 7.30126 1.49571 0.000632 0.001115 -0.002525 +P 10.26888 4.37458 4.36795 1.4e-5 -0.002465 -0.001386 +P 4.37458 10.26888 4.36795 -0.002465 1.4e-5 -0.001386 +P 4.37862 4.37862 10.2359 -0.001296 -0.001296 0.009822 +P 1.4783 1.4783 4.38996 -0.005388 -0.005388 0.002304 +P 1.46373 4.39314 1.45086 -0.005445 0.002846 -0.007503 +P 4.39314 1.46373 1.45086 0.002846 -0.005445 -0.007503 +P 4.37828 4.37828 4.39091 0.003233 0.003233 0.000648 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21961163 stress="-1.16382 2.05736 0.01199 2.05736 -1.16382 0.01199 0.01199 0.01199 3.11203" pbc="T T T" +In 8.7825 8.7825 8.27905 -0.002332 -0.002332 0.010721 +In 0.05637 0.05637 8.70808 0.001072 0.001072 -0.003823 +In 0.07121 8.79081 0.03634 0.003657 -0.001265 -0.002127 +In 8.79081 0.07121 0.03634 -0.001265 0.003657 -0.002127 +In 0.04514 8.80625 5.75888 0.000128 0.000251 0.001217 +In 11.68872 5.87475 8.79352 0.002508 -0.002716 -0.000493 +In 8.80625 0.04514 5.75888 0.000251 0.000128 0.001217 +In 8.77249 5.78549 0.03607 0.001435 -0.002335 -0.002915 +In 5.87475 11.68872 8.79352 -0.002716 0.002508 -0.000493 +In 5.78549 8.77249 0.03607 -0.002335 0.001435 -0.002915 +In 8.75757 5.81143 5.75939 -0.001316 0.000654 0.000871 +In 5.81143 8.75757 5.75939 0.000654 -0.001316 0.000871 +In 5.80035 5.80035 8.70886 -0.001491 -0.001491 -0.003373 +In 2.92808 8.78206 8.75622 8.2e-5 0.000334 -0.002788 +In 8.78206 2.92808 8.75622 0.000334 8.2e-5 -0.002788 +In 8.78177 8.78177 2.87831 -0.000371 -0.000371 -0.002957 +In 2.93492 0.0037 11.69444 -0.000512 -0.002761 -0.000184 +In 0.0037 2.93492 11.69444 -0.002761 -0.000512 -0.000184 +In 0.02545 0.02545 2.91168 -0.001835 -0.001835 -0.003862 +In 2.94147 0.01801 5.84759 -0.0007 -0.000786 0.001934 +In 0.01801 2.94147 5.84759 -0.000786 -0.0007 0.001934 +In 2.92128 5.85301 11.69407 0.001748 0.001659 -6.3e-5 +In 11.70474 5.86044 2.91204 0.000458 -0.00149 0.001526 +In 5.85301 2.92128 11.69407 0.001659 0.001748 -6.3e-5 +In 5.86044 11.70474 2.91204 -0.00149 0.000458 0.001526 +In 2.9154 5.8388 5.84821 -0.000619 0.001556 0.000725 +In 5.8388 2.9154 5.84821 0.001556 -0.000619 0.000725 +In 5.8304 5.8304 2.91178 0.003802 0.003802 -0.004018 +In 2.92821 2.92821 8.77435 0.00042 0.00042 0.000393 +In 2.92896 8.78274 2.94745 0.000149 -0.001288 0.002466 +In 8.78274 2.92896 2.94745 -0.001288 0.000149 0.002466 +In 2.92854 2.92854 2.90585 -0.001094 -0.001094 -0.002567 +P 8.78338 8.78338 10.66092 0.00187 0.00187 0.008182 +P 10.45564 10.45564 10.39735 -0.002775 -0.002775 1.0e-6 +P 10.32309 7.24104 7.13725 0.000112 4.8e-5 0.001539 +P 7.24104 10.32309 7.13725 4.8e-5 0.000112 0.001539 +P 7.11015 7.11015 10.3954 0.003083 0.003083 -0.00129 +P 1.47408 10.24119 7.27843 0.000603 -0.000727 -0.000666 +P 1.46805 7.32833 10.22708 0.003722 -0.000407 -0.000371 +P 10.24119 1.47408 7.27843 -0.000727 0.000603 -0.000666 +P 10.25657 7.30724 1.44068 0.002493 -0.002571 -0.002774 +P 7.32833 1.46805 10.22708 -0.000407 0.003722 -0.000371 +P 7.30724 10.25657 1.44068 -0.002571 0.002493 -0.002774 +P 10.25124 10.25124 4.33435 0.000678 0.000678 0.001908 +P 10.23541 4.38802 10.22753 0.001206 -0.003569 -0.000508 +P 4.38802 10.23541 10.22753 -0.003569 0.001206 -0.000508 +P 7.3122 7.3122 4.33449 0.000323 0.000323 0.001099 +P 7.32282 4.38258 7.2791 0.001772 -0.000345 -0.001255 +P 4.38258 7.32282 7.2791 -0.000345 0.001772 -0.001255 +P 1.47788 1.47788 10.23673 -0.001981 -0.001981 0.004309 +P 1.51286 10.26218 1.49589 0.000693 0.000335 -0.00068 +P 10.26218 1.51286 1.49589 0.000335 0.000693 -0.00068 +P 1.48351 7.29587 4.36769 -0.000175 0.000233 0.002697 +P 1.45459 4.40207 7.33138 0.001238 -0.002922 -0.002246 +P 7.29587 1.48351 4.36769 0.000233 -0.000175 0.002697 +P 4.40207 1.45459 7.33138 -0.002922 0.001238 -0.002246 +P 7.30156 4.34356 1.49577 0.000996 3.3e-5 -0.000746 +P 4.34356 7.30156 1.49577 3.3e-5 0.000996 -0.000746 +P 10.26897 4.37453 4.36791 -0.000315 -0.001341 0.001887 +P 4.37453 10.26897 4.36791 -0.001341 -0.000315 0.001887 +P 4.37855 4.37855 10.23667 0.0014 0.0014 0.005978 +P 1.47798 1.47798 4.38957 -0.003407 -0.003407 0.00281 +P 1.46349 4.39322 1.45086 -0.002861 0.002191 -0.004951 +P 4.39322 1.46349 1.45086 0.002191 -0.002861 -0.004951 +P 4.37846 4.37846 4.39035 0.003364 0.003364 0.002298 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21971126 stress="-1.16691 2.06884 0.02431 2.06884 -1.16691 0.02431 0.02431 0.02431 3.0958" pbc="T T T" +In 8.78217 8.78217 8.28069 -0.00233 -0.00233 0.015918 +In 0.05673 0.05673 8.70726 -0.000359 -0.000359 0.003861 +In 0.07126 8.79049 0.03618 0.005669 0.00022 -0.002043 +In 8.79049 0.07126 0.03618 0.00022 0.005669 -0.002043 +In 0.04463 8.80581 5.75889 0.000743 0.002025 -0.000896 +In 11.68902 5.87454 8.7928 0.001874 -0.002094 0.002749 +In 8.80581 0.04463 5.75889 0.002025 0.000743 -0.000896 +In 8.77277 5.78563 0.03591 0.00208 -0.00456 -0.00456 +In 5.87454 11.68902 8.7928 -0.002094 0.001874 0.002749 +In 5.78563 8.77277 0.03591 -0.00456 0.00208 -0.00456 +In 8.7578 5.812 5.75935 -0.000522 -0.001384 -0.001824 +In 5.812 8.7578 5.75935 -0.001384 -0.000522 -0.001824 +In 5.79999 5.79999 8.70807 -0.000832 -0.000832 0.002651 +In 2.92819 8.78204 8.75585 -0.000474 -7.4e-5 -0.0011 +In 8.78204 2.92819 8.75585 -7.4e-5 -0.000474 -0.0011 +In 8.78176 8.78176 2.87744 0.001053 0.001053 -0.002002 +In 2.93497 0.00352 11.69507 -0.001589 -0.003259 -0.003404 +In 0.00352 2.93497 11.69507 -0.003259 -0.001589 -0.003404 +In 0.02504 0.02504 2.9118 -0.00118 -0.00118 -0.007624 +In 2.94126 0.01831 5.84747 -0.000553 -0.003039 0.000116 +In 0.01831 2.94126 5.84747 -0.003039 -0.000553 0.000116 +In 2.92126 5.85322 11.6947 0.002455 0.001426 -0.001402 +In 11.70471 5.86035 2.91213 -0.000574 -0.001338 0.000618 +In 5.85322 2.92126 11.6947 0.001426 0.002455 -0.001402 +In 5.86035 11.70471 2.91213 -0.001338 -0.000574 0.000618 +In 2.91577 5.83862 5.84812 -0.002673 0.001466 -0.002736 +In 5.83862 2.91577 5.84812 0.001466 -0.002673 -0.002736 +In 5.83101 5.83101 2.91206 0.001773 0.001773 -0.007563 +In 2.92845 2.92845 8.77471 -0.001545 -0.001545 0.001015 +In 2.929 8.78245 2.94808 -0.000959 -3.5e-5 -0.001445 +In 8.78245 2.929 2.94808 -3.5e-5 -0.000959 -0.001445 +In 2.92855 2.92855 2.90595 -0.002105 -0.002105 -0.004929 +P 8.78347 8.78347 10.66294 0.002827 0.002827 0.001012 +P 10.4559 10.4559 10.39798 -0.001448 -0.001448 -0.005943 +P 10.32249 7.24152 7.1376 0.002333 -0.002313 0.003985 +P 7.24152 10.32249 7.1376 -0.002313 0.002333 0.003985 +P 7.10979 7.10979 10.39573 0.002355 0.002355 -0.006815 +P 1.47386 10.24101 7.27779 0.002289 -0.001132 0.001719 +P 1.46819 7.32806 10.22721 0.004207 0.000167 -0.005082 +P 10.24101 1.47386 7.27779 -0.001132 0.002289 0.001719 +P 10.25682 7.3071 1.44033 0.002408 -0.003261 0.000194 +P 7.32806 1.46819 10.22721 0.000167 0.004207 -0.005082 +P 7.3071 10.25682 1.44033 -0.003261 0.002408 0.000194 +P 10.25105 10.25105 4.33413 -0.001148 -0.001148 0.003021 +P 10.23571 4.38792 10.22744 0.000261 -0.002975 -0.00259 +P 4.38792 10.23571 10.22744 -0.002975 0.000261 -0.00259 +P 7.31262 7.31262 4.33421 0.000814 0.000814 0.002853 +P 7.32282 4.38273 7.2782 0.003371 -0.000515 0.003755 +P 4.38273 7.32282 7.2782 -0.000515 0.003371 0.003755 +P 1.478 1.478 10.23745 -0.00365 -0.00365 -0.000722 +P 1.51282 10.26191 1.49597 0.000672 -0.001381 0.002041 +P 10.26191 1.51282 1.49597 -0.001381 0.000672 0.002041 +P 1.48329 7.29557 4.36775 0.000634 0.00016 0.005127 +P 1.45484 4.4019 7.33085 0.002561 -0.003662 0.000699 +P 7.29557 1.48329 4.36775 0.00016 0.000634 0.005127 +P 4.4019 1.45484 7.33085 -0.003662 0.002561 0.000699 +P 7.30186 4.34389 1.49582 0.000873 -0.000564 0.001078 +P 4.34389 7.30186 1.49582 -0.000564 0.000873 0.001078 +P 10.26906 4.37448 4.36787 -0.000651 -0.000194 0.005268 +P 4.37448 10.26906 4.36787 -0.000194 -0.000651 0.005268 +P 4.37848 4.37848 10.23746 0.004191 0.004191 0.001999 +P 1.47765 1.47765 4.38917 -0.001358 -0.001358 0.003342 +P 1.46325 4.39331 1.45087 -0.000196 0.001516 -0.002307 +P 4.39331 1.46325 1.45087 0.001516 -0.000196 -0.002307 +P 4.37866 4.37866 4.38977 0.003505 0.003505 0.004006 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.18960109 stress="-1.04107 2.57758 0.11073 2.57758 -1.04107 0.11073 0.11073 0.11073 3.27002" pbc="T T T" +In 8.78054 8.78054 8.25299 0.000599 0.000599 0.010094 +In 0.06168 0.06168 8.71142 -0.020403 -0.020403 0.003829 +In 0.07605 8.79762 0.05755 -0.02664 -0.009951 -0.032362 +In 8.79762 0.07605 0.05755 -0.009951 -0.02664 -0.032362 +In 0.0619 8.80294 5.74183 -0.021708 0.000327 0.064867 +In 11.67613 5.88511 8.79702 0.015315 -0.014893 -0.026354 +In 8.80294 0.0619 5.74183 0.000327 -0.021708 0.064867 +In 8.76435 5.77884 0.05641 0.016998 0.042757 -0.04948 +In 5.88511 11.67613 8.79702 -0.014893 0.015315 -0.026354 +In 5.77884 8.76435 0.05641 0.042757 0.016998 -0.04948 +In 8.75821 5.79371 5.74338 -0.016117 0.049377 0.077973 +In 5.79371 8.75821 5.74338 0.049377 -0.016117 0.077973 +In 5.79381 5.79381 8.71174 0.038212 0.038212 0.004097 +In 2.92878 8.78482 8.75997 -0.010134 -0.006601 -0.017819 +In 8.78482 2.92878 8.75997 -0.006601 -0.010134 -0.017819 +In 8.781 8.781 2.89557 -0.000317 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0.000575 -0.000309 +P 4.38003 4.38003 4.38783 -0.0013 -0.0013 0.001969 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22045305 stress="-1.21869 2.02313 0.08459 2.02313 -1.21869 0.08459 0.08459 0.08459 3.06681" pbc="T T T" +In 8.77862 8.77862 8.29136 -0.007832 -0.007832 -0.013028 +In 0.05666 0.05666 8.70643 -0.002802 -0.002802 0.003328 +In 0.07438 8.78932 0.03375 -0.000407 -0.002126 0.004236 +In 8.78932 0.07438 0.03375 -0.002126 -0.000407 0.004236 +In 0.04266 8.80552 5.7602 -0.002458 -0.000614 0.000416 +In 11.69157 5.87231 8.79175 -0.000333 0.000431 -0.001437 +In 8.80552 0.04266 5.7602 -0.000614 -0.002458 0.000416 +In 8.77429 5.78438 0.032 0.001182 0.00509 5.6e-5 +In 5.87231 11.69157 8.79175 0.000431 -0.000333 -0.001437 +In 5.78438 8.77429 0.032 0.00509 0.001182 5.6e-5 +In 8.75853 5.8136 5.76003 -0.000837 0.001761 0.000986 +In 5.8136 8.75853 5.76003 0.001761 -0.000837 0.000986 +In 5.79922 5.79922 8.70705 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" +In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 +In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 +In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 +In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 +In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 +In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 +In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 +In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 +In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 +In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 +In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 +In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 +In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 +In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 +In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 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1.4967 -0.000897 0.001115 -0.000114 +P 10.25994 1.51338 1.4967 0.001115 -0.000897 -0.000114 +P 1.48192 7.2952 4.36976 -2.2e-5 -0.001609 0.004454 +P 1.45701 4.39938 7.33034 0.001383 -0.000717 -0.002394 +P 7.2952 1.48192 4.36976 -0.001609 -2.2e-5 0.004454 +P 4.39938 1.45701 7.33034 -0.000717 0.001383 -0.002394 +P 7.30461 4.34481 1.49546 -0.001476 0.002346 -0.002173 +P 4.34481 7.30461 1.49546 0.002346 -0.001476 -0.002173 +P 10.26866 4.37409 4.37 0.000867 0.001914 0.004053 +P 4.37409 10.26866 4.37 0.001914 0.000867 0.004053 +P 4.3795 4.3795 10.2389 -0.000426 -0.000426 0.003145 +P 1.47629 1.47629 4.38738 0.001516 0.001516 0.002864 +P 1.46289 4.39338 1.44953 0.000351 0.001313 0.000309 +P 4.39338 1.46289 1.44953 0.001313 0.000351 0.000309 +P 4.38008 4.38008 4.38694 0.000459 0.000459 0.004909 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22100009 stress="-1.22604 1.99971 0.18691 1.99971 -1.22604 0.18691 0.18691 0.18691 3.01259" pbc="T T T" +In 8.77383 8.77383 8.29609 -0.016804 -0.016804 -0.004976 +In 0.0552 0.0552 8.70678 -0.002798 -0.002798 0.000405 +In 0.07617 8.78795 0.03261 0.003696 -0.001286 0.010824 +In 8.78795 0.07617 0.03261 -0.001286 0.003696 0.010824 +In 0.04062 8.80546 5.76218 5.0e-5 -0.002238 -0.005578 +In 11.69331 5.87085 8.79101 -0.002529 0.000128 -0.000956 +In 8.80546 0.04062 5.76218 -0.002238 5.0e-5 -0.005578 +In 8.7752 5.78531 0.02887 -0.000931 0.003707 -0.000429 +In 5.87085 11.69331 8.79101 0.000128 -0.002529 -0.000956 +In 5.78531 8.7752 0.02887 0.003707 -0.000931 -0.000429 +In 8.7587 5.81511 5.76186 0.000294 -0.001005 -0.007594 +In 5.81511 8.7587 5.76186 -0.001005 0.000294 -0.007594 +In 5.79943 5.79943 8.70757 -0.005554 -0.005554 0.001054 +In 2.92856 8.782 8.75218 0.001369 -0.00102 0.001121 +In 8.782 2.92856 8.75218 -0.00102 0.001369 0.001121 +In 8.78255 8.78255 2.87088 -0.000822 -0.000822 0.00513 +In 2.93364 0.00174 11.69512 0.002535 -0.000896 7.3e-5 +In 0.00174 2.93364 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" +In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 +In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 +In 0.07193 8.7957 0.0521 -0.008966 -0.0052 -0.037049 +In 8.7957 0.07193 0.0521 -0.0052 -0.008966 -0.037049 +In 0.05825 8.80338 5.7519 -0.02432 0.018612 0.010823 +In 11.67834 5.88297 8.79328 0.019127 -0.018622 0.030891 +In 8.80338 0.05825 5.7519 0.018612 -0.02432 0.010823 +In 8.7672 5.78515 0.0486 0.017125 -0.004147 -0.021277 +In 5.88297 11.67834 8.79328 -0.018622 0.019127 0.030891 +In 5.78515 8.7672 0.0486 -0.004147 0.017125 -0.021277 +In 8.75522 5.8012 5.75505 0.020605 0.006438 0.00272 +In 5.8012 8.75522 5.75505 0.006438 0.020605 0.00272 +In 5.79939 5.79939 8.71198 0.007077 0.007077 0.035378 +In 2.92779 8.78427 8.75785 -0.000387 0.004238 0.020469 +In 8.78427 2.92779 8.75785 0.004238 -0.000387 0.020469 +In 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3.24649" pbc="T T T" +In 8.78131 8.78131 8.25501 0.006054 0.006054 0.034518 +In 0.05676 0.05676 8.71357 -0.005068 -0.005068 0.006698 +In 0.07074 8.795 0.04879 0.00157 -0.002669 -0.028483 +In 8.795 0.07074 0.04879 -0.002669 0.00157 -0.028483 +In 0.05607 8.80471 5.75412 -0.014461 0.008751 0.005958 +In 11.67989 5.88147 8.79479 0.014678 -0.010362 0.012345 +In 8.80471 0.05607 5.75412 0.008751 -0.014461 0.005958 +In 8.76878 5.78577 0.04602 0.004965 -0.006576 -0.016914 +In 5.88147 11.67989 8.79479 -0.010362 0.014678 0.012345 +In 5.78577 8.76878 0.04602 -0.006576 0.004965 -0.016914 +In 8.75603 5.80271 5.75691 0.006325 0.00343 0.002318 +In 5.80271 8.75603 5.75691 0.00343 0.006325 0.002318 +In 5.80063 5.80063 8.71425 -0.000884 -0.000884 0.004127 +In 2.92773 8.78455 8.75898 -0.001073 -0.004479 0.004225 +In 8.78455 2.92773 8.75898 -0.004479 -0.001073 0.004225 +In 8.78121 8.78121 2.88558 0.002736 0.002736 -0.001624 +In 2.93334 0.00476 11.69387 -0.003073 0.003774 -0.011452 +In 0.00476 2.93334 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7.31227 7.31227 4.37804 0.001249 0.001249 0.007244 +In 7.3376 4.39193 7.31226 -0.002114 0.000954 0.00147 +In 4.39193 7.3376 7.31226 0.000954 -0.002114 0.00147 +In 1.46209 1.46209 10.23081 0.001578 0.001578 -0.00059 +In 1.52091 10.27473 1.51432 0.001515 0.000356 -0.002488 +In 10.27473 1.52091 1.51432 0.000356 0.001515 -0.002488 +In 1.52128 7.28737 4.34758 -0.001424 -0.000381 -0.000459 +In 1.46284 4.39078 7.33924 0.002212 0.000416 -0.002672 +In 7.28737 1.52128 4.34758 -0.000381 -0.001424 -0.000459 +In 4.39078 1.46284 7.33924 0.000416 0.002212 -0.002672 +In 7.2875 4.33441 1.5128 -0.000889 -0.002718 0.000157 +In 4.33441 7.2875 1.5128 -0.002718 -0.000889 0.000157 +In 10.27568 4.33563 4.34773 0.002059 -0.001299 0.001311 +In 4.33563 10.27568 4.34773 -0.001299 0.002059 0.001311 +In 4.39156 4.39156 10.2301 -0.001952 -0.001952 0.000358 +In 1.47509 1.47509 4.41174 -0.003873 -0.003873 0.001473 +In 1.47461 4.38 1.44793 -0.003383 0.002123 -0.003042 +In 4.38 1.47461 1.44793 0.002123 -0.003383 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energy=-312.29382105 stress="1.7872 0.00061 0.01786 0.00061 1.7872 0.01787 0.01786 0.01787 6.93906" pbc="T T T" +In 10.43864 10.43864 10.53043 0.003952 0.003952 -0.006337 +In 10.43659 7.12473 7.04073 -0.00334 -0.001194 -8.9e-5 +In 7.12473 10.43659 7.04073 -0.001194 -0.00334 -8.9e-5 +In 7.12396 7.12396 10.52602 0.006624 0.006624 -0.000171 +In 1.46139 10.22397 7.31253 -0.002844 0.002397 0.000351 +In 1.46225 7.3385 10.25325 -0.002095 -0.001872 0.002288 +In 10.22397 1.46139 7.31253 0.002397 -0.002844 0.000351 +In 10.24973 7.31169 1.48005 0.000362 0.002486 -0.007027 +In 7.3385 1.46225 10.25325 -0.001872 -0.002095 0.002288 +In 7.31169 10.24973 1.48005 0.002486 0.000362 -0.007027 +In 10.24938 10.24938 4.37896 -0.001406 -0.001406 0.006999 +In 10.22322 4.39233 10.25313 0.002797 0.000434 0.002063 +In 4.39233 10.22322 10.25313 0.000434 0.002797 0.002063 +In 7.31221 7.31221 4.37802 0.001813 0.001813 0.006846 +In 7.33766 4.39194 7.31235 -0.00245 0.001312 0.001236 +In 4.39194 7.33766 7.31235 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energy=-312.28485728 stress="1.637 0.04393 0.07502 0.04393 1.637 0.07502 0.07502 0.07502 7.32315" pbc="T T T" +In 10.43606 10.43606 10.54483 -0.005304 -0.005304 -0.042987 +In 10.43486 7.12759 7.02517 -0.010963 0.003023 0.040424 +In 7.12759 10.43486 7.02517 0.003023 -0.010963 0.040424 +In 7.12665 7.12665 10.53933 0.012275 0.012275 -0.047375 +In 1.45534 10.21756 7.31119 0.008338 0.021101 0.022986 +In 1.45543 7.34425 10.25332 0.014078 -0.016253 -0.0218 +In 10.21756 1.45534 7.31119 0.021101 0.008338 0.022986 +In 10.2449 7.31747 1.47354 0.010215 -0.010991 0.016301 +In 7.34425 1.45543 10.25332 -0.016253 0.014078 -0.0218 +In 7.31747 10.2449 1.47354 -0.010991 0.010215 0.016301 +In 10.24747 10.24747 4.38053 0.009399 0.009399 -0.013751 +In 10.2223 4.39617 10.25631 0.004409 -0.006149 -0.027729 +In 4.39617 10.2223 10.25631 -0.006149 0.004409 -0.027729 +In 7.31628 7.31628 4.38001 -0.009759 -0.009759 -0.004594 +In 7.33909 4.39588 7.30873 -0.009163 0.002685 0.030216 +In 4.39588 7.33909 7.30873 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87106382 stress="-0.77925 2.76162 0.03439 2.76162 -0.77925 0.03439 0.03439 0.03439 1.36411" pbc="T T T" +In 10.38148 10.38148 10.43206 -0.005129 -0.005129 -0.016956 +In 10.34412 7.21822 7.1819 0.003224 -0.00661 -0.003767 +In 7.21822 10.34412 7.1819 -0.00661 0.003224 -0.003767 +In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 +In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 +In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 +In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 +In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 +In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 +In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 +In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 +In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 +In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 +In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 +In 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87009157 stress="-0.81761 2.71144 0.68552 2.71144 -0.81761 0.68552 0.68552 0.68552 1.2063" pbc="T T T" +In 10.40773 10.40773 10.42556 -0.003067 -0.003067 0.013379 +In 10.34683 7.20022 7.16733 -0.005704 0.011889 0.007742 +In 7.20022 10.34683 7.16733 0.011889 -0.005704 0.007742 +In 7.22971 7.22971 10.39855 -0.002428 -0.002428 -0.003148 +In 1.45884 10.27114 7.34661 0.001259 0.001016 -0.002255 +In 1.47877 7.34334 10.24507 0.001647 0.001218 7.4e-5 +In 10.27114 1.45884 7.34661 0.001016 0.001259 -0.002255 +In 10.26402 7.32586 1.51258 -0.000836 0.001775 -0.001558 +In 7.34334 1.47877 10.24507 0.001218 0.001647 7.4e-5 +In 7.32586 10.26402 1.51258 0.001775 -0.000836 -0.001558 +In 10.25897 10.25897 4.4066 0.004935 0.004935 -0.007956 +In 10.24947 4.39535 10.2508 0.001297 9.0e-5 0.002039 +In 4.39535 10.24947 10.2508 9.0e-5 0.001297 0.002039 +In 7.32164 7.32164 4.39127 -0.002929 -0.002929 -0.005972 +In 7.3232 4.41195 7.33234 -0.005811 0.000332 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2.90994 2.90994 0.00402 -0.012537 -0.012537 -0.00571 +P 2.90994 0.00402 2.90994 -0.012537 -0.00571 -0.012537 +P 0.00402 2.90994 2.90994 -0.00571 -0.012537 -0.012537 +P 2.93369 2.93369 5.83571 -0.012571 -0.012571 0.026743 +P 2.93369 5.83571 2.93369 -0.012571 0.026743 -0.012571 +P 5.83571 2.93369 2.93369 0.026743 -0.012571 -0.012571 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39385677 stress="0.52449 -0.03606 -0.03606 -0.03606 0.52449 -0.03606 -0.03606 -0.03606 0.52449" pbc="T T T" +In 10.16349 10.16349 10.16349 -0.014335 -0.014335 -0.014335 +In 10.52241 7.26647 7.26647 -0.01394 0.044046 0.044046 +In 7.26647 10.52241 7.26647 0.044046 -0.01394 0.044046 +In 7.26647 7.26647 10.52241 0.044046 0.044046 -0.01394 +In 1.51111 10.28094 7.31805 -0.011549 -0.020242 0.015943 +In 1.51111 7.31805 10.28094 -0.011549 0.015943 -0.020242 +In 10.28094 1.51111 7.31805 -0.020242 -0.011549 0.015943 +In 10.28094 7.31805 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1.49195 0.006172 6.7e-5 0.006172 +P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 +P 4.45219 4.45219 4.45219 -0.001254 -0.001254 -0.001254 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815676 stress="0.51219 0.04433 0.04433 0.04433 0.51219 0.04433 0.04433 0.04433 0.51219" pbc="T T T" +In 0.03881 8.80171 8.80171 -0.007682 -0.002169 -0.002169 +In 8.80171 0.03881 8.80171 -0.002169 -0.007682 -0.002169 +In 8.80171 8.80171 0.03881 -0.002169 -0.002169 -0.007682 +In 8.83009 8.83009 5.59786 0.002522 0.002522 -0.000909 +In 8.83009 5.59786 8.83009 0.002522 -0.000909 0.002522 +In 5.59786 8.83009 8.83009 -0.000909 0.002522 0.002522 +In -0.00904 -0.00904 -0.00904 -0.000318 -0.000318 -0.000318 +In 0.04313 0.04313 5.88121 -0.002544 -0.002544 -0.003086 +In 0.04313 5.88121 0.04313 -0.002544 -0.003086 -0.002544 +In 5.88121 0.04313 0.04313 -0.003086 -0.002544 -0.002544 +In 11.6845 5.8483 5.8483 -0.001767 -0.001281 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0.000833 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" +In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 +In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 +In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 +In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 +In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 +In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 +In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 +In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 +In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 +In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 +In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 +In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 +In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 +In 5.93806 5.93806 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1.46975 1.46975 10.27359 -0.000826 -0.000826 -0.003634 +P 1.46975 10.27359 1.46975 -0.000826 -0.003634 -0.000826 +P 10.27359 1.46975 1.46975 -0.003634 -0.000826 -0.000826 +P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 +P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 +P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 +P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 +P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 +P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 +P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 +P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 +P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 +P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 +P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 +P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 +P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" +In 0.03814 8.80095 8.80095 -0.002242 0.001064 0.001064 +In 8.80095 0.03814 8.80095 0.001064 -0.002242 0.001064 +In 8.80095 8.80095 0.03814 0.001064 0.001064 -0.002242 +In 8.82984 8.82984 5.59788 -0.002658 -0.002658 0.000796 +In 8.82984 5.59788 8.82984 -0.002658 0.000796 -0.002658 +In 5.59788 8.82984 8.82984 0.000796 -0.002658 -0.002658 +In -0.00907 -0.00907 -0.00907 -0.002267 -0.002267 -0.002267 +In 0.04258 0.04258 5.88061 0.002754 0.002754 0.000148 +In 0.04258 5.88061 0.04258 0.002754 0.000148 0.002754 +In 5.88061 0.04258 0.04258 0.000148 0.002754 0.002754 +In 11.68478 5.84785 5.84785 0.002481 -0.001369 -0.001369 +In 5.84785 11.68478 5.84785 -0.001369 0.002481 -0.001369 +In 5.84785 5.84785 11.68478 -0.001369 -0.001369 0.002481 +In 5.93867 5.93867 5.93867 -3.2e-5 -3.2e-5 -3.2e-5 +In 2.90604 0.04002 8.78266 0.001755 -0.00038 -0.001754 +In 2.90604 8.78266 0.04002 0.001755 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82456606 stress="-2.00434 1.86307 1.86307 1.86307 -2.00434 1.86307 1.86307 1.86307 -2.00434" pbc="T T T" +In 11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 +In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 +In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 +In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 +In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 +In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 +In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 +In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 +In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 +In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 +In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 +In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 +In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 +In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 +In 2.35659 11.12299 8.19481 0.003758 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70173574 stress="1.34751 -0.09205 -0.09205 -0.09205 1.34751 -0.09205 -0.09205 -0.09205 1.34751" pbc="T T T" +In 0.17449 8.77506 8.77506 -0.005471 -0.000553 -0.000553 +In 8.77506 0.17449 8.77506 -0.000553 -0.005471 -0.000553 +In 8.77506 8.77506 0.17449 -0.000553 -0.000553 -0.005471 +In 8.78114 8.78114 5.70203 -0.000718 -0.000718 0.03402 +In 8.78114 5.70203 8.78114 -0.000718 0.03402 -0.000718 +In 5.70203 8.78114 8.78114 0.03402 -0.000718 -0.000718 +In 11.68944 11.68944 11.68944 0.019994 0.019994 0.019994 +In 0.00582 0.00582 5.84741 0.002283 0.002283 -0.007288 +In 0.00582 5.84741 0.00582 0.002283 -0.007288 0.002283 +In 5.84741 0.00582 0.00582 -0.007288 0.002283 0.002283 +In 11.67158 5.8839 5.8839 -0.012049 -0.004361 -0.004361 +In 5.8839 11.67158 5.8839 -0.004361 -0.012049 -0.004361 +In 5.8839 5.8839 11.67158 -0.004361 -0.004361 -0.012049 +In 5.85112 5.85112 5.85112 -0.01017 -0.01017 -0.01017 +In 2.93082 0.04158 8.78104 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8.83052 8.83052 0.015438 0.015438 0.015438 +P 10.14743 10.14743 10.14743 0.036346 0.036346 0.036346 +P 10.15681 7.41414 7.41414 0.026855 -0.013478 -0.013478 +P 7.41414 10.15681 7.41414 -0.013478 0.026855 -0.013478 +P 7.41414 7.41414 10.15681 -0.013478 -0.013478 0.026855 +P 1.51384 10.27933 7.28428 0.002165 -0.001835 -0.007048 +P 1.51384 7.28428 10.27933 0.002165 -0.007048 -0.001835 +P 10.27933 1.51384 7.28428 -0.001835 0.002165 -0.007048 +P 10.27933 7.28428 1.51384 -0.001835 -0.007048 0.002165 +P 7.28428 1.51384 10.27933 -0.007048 0.002165 -0.001835 +P 7.28428 10.27933 1.51384 -0.007048 -0.001835 0.002165 +P 10.27499 10.27499 4.3459 -0.009886 -0.009886 0.015226 +P 10.27499 4.3459 10.27499 -0.009886 0.015226 -0.009886 +P 4.3459 10.27499 10.27499 0.015226 -0.009886 -0.009886 +P 7.28838 7.28838 4.343 0.00135 0.00135 0.012135 +P 7.28838 4.343 7.28838 0.00135 0.012135 0.00135 +P 4.343 7.28838 7.28838 0.012135 0.00135 0.00135 +P 1.45664 1.45664 10.25705 0.004854 0.004854 -0.015194 +P 1.45664 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73531403 stress="0.4965 -0.15098 -0.15098 -0.15098 0.4965 -0.15098 -0.15098 -0.15098 0.4965" pbc="T T T" +In 0.18227 8.7908 8.7908 -0.012126 -0.014665 -0.014665 +In 8.7908 0.18227 8.7908 -0.014665 -0.012126 -0.014665 +In 8.7908 8.7908 0.18227 -0.014665 -0.014665 -0.012126 +In 8.78077 8.78077 5.76719 0.019331 0.019331 0.005102 +In 8.78077 5.76719 8.78077 0.019331 0.005102 0.019331 +In 5.76719 8.78077 8.78077 0.005102 0.019331 0.019331 +In 0.04264 0.04264 0.04264 -0.010611 -0.010611 -0.010611 +In 0.00012 0.00012 5.8391 0.010433 0.010433 -0.010081 +In 0.00012 5.8391 0.00012 0.010433 -0.010081 0.010433 +In 5.8391 0.00012 0.00012 -0.010081 0.010433 0.010433 +In 11.65236 5.86136 5.86136 -0.006915 0.003075 0.003075 +In 5.86136 11.65236 5.86136 0.003075 -0.006915 0.003075 +In 5.86136 5.86136 11.65236 0.003075 0.003075 -0.006915 +In 5.84624 5.84624 5.84624 -0.007769 -0.007769 -0.007769 +In 2.94637 0.02464 8.76494 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0.11338 0.11338 1.214 0.11338 0.11338 0.11338 1.214" pbc="T T T" +In 0.15768 8.78116 8.78116 -0.025318 -0.008324 -0.008324 +In 8.78116 0.15768 8.78116 -0.008324 -0.025318 -0.008324 +In 8.78116 8.78116 0.15768 -0.008324 -0.008324 -0.025318 +In 8.78096 8.78096 5.70069 -0.009509 -0.009509 0.062138 +In 8.78096 5.70069 8.78096 -0.009509 0.062138 -0.009509 +In 5.70069 8.78096 8.78096 0.062138 -0.009509 -0.009509 +In 11.69964 11.69964 11.69964 -0.033043 -0.033043 -0.033043 +In 0.01017 0.01017 5.84761 0.009703 0.009703 0.040513 +In 0.01017 5.84761 0.01017 0.009703 0.040513 0.009703 +In 5.84761 0.01017 0.01017 0.040513 0.009703 0.009703 +In 11.69931 5.86385 5.86385 -0.029628 0.044623 0.044623 +In 5.86385 11.69931 5.86385 0.044623 -0.029628 0.044623 +In 5.86385 5.86385 11.69931 0.044623 0.044623 -0.029628 +In 5.84538 5.84538 5.84538 -0.00419 -0.00419 -0.00419 +In 2.9349 0.03768 8.78293 -0.004645 0.005448 -0.023224 +In 2.9349 8.78293 0.03768 -0.004645 -0.023224 0.005448 +In 0.03768 2.9349 8.78293 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10.22224 -0.004636 -0.004636 -0.025364 +P 1.46378 10.22224 1.46378 -0.004636 -0.025364 -0.004636 +P 10.22224 1.46378 1.46378 -0.025364 -0.004636 -0.004636 +P 1.46471 7.28042 4.39116 -0.016718 0.008511 -0.005363 +P 1.46471 4.39116 7.28042 -0.016718 -0.005363 0.008511 +P 7.28042 1.46471 4.39116 0.008511 -0.016718 -0.005363 +P 4.39116 1.46471 7.28042 -0.005363 -0.016718 0.008511 +P 7.28042 4.39116 1.46471 0.008511 -0.005363 -0.016718 +P 4.39116 7.28042 1.46471 -0.005363 0.008511 -0.016718 +P 10.22241 4.3674 4.3674 0.010016 -0.006008 -0.006008 +P 4.3674 10.22241 4.3674 -0.006008 0.010016 -0.006008 +P 4.3674 4.3674 10.22241 -0.006008 -0.006008 0.010016 +P 1.46039 1.46039 4.36631 -0.00725 -0.00725 0.051201 +P 1.46039 4.36631 1.46039 -0.00725 0.051201 -0.00725 +P 4.36631 1.46039 1.46039 0.051201 -0.00725 -0.00725 +P 4.38124 4.38124 4.38124 0.022892 0.022892 0.022892 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74165261 stress="-0.89513 0.37777 0.37777 0.37777 -0.89513 0.37777 0.37777 0.37777 -0.89513" pbc="T T T" +In 0.14326 8.76676 8.76676 -0.100747 0.051379 0.051379 +In 8.76676 0.14326 8.76676 0.051379 -0.100747 0.051379 +In 8.76676 8.76676 0.14326 0.051379 0.051379 -0.100747 +In 8.79565 8.79565 5.84685 0.054039 0.054039 -0.065953 +In 8.79565 5.84685 8.79565 0.054039 -0.065953 0.054039 +In 5.84685 8.79565 8.79565 -0.065953 0.054039 0.054039 +In 0.08845 0.08845 0.08845 -0.017804 -0.017804 -0.017804 +In 0.00437 0.00437 5.83745 0.019759 0.019759 -0.040253 +In 0.00437 5.83745 0.00437 0.019759 -0.040253 0.019759 +In 5.83745 0.00437 0.00437 -0.040253 0.019759 0.019759 +In 11.6796 5.80656 5.80656 0.041408 0.016771 0.016771 +In 5.80656 11.6796 5.80656 0.016771 0.041408 0.016771 +In 5.80656 5.80656 11.6796 0.016771 0.016771 0.041408 +In 5.83892 5.83892 5.83892 0.040154 0.040154 0.040154 +In 2.94577 0.01834 8.75873 0.035823 -0.014272 0.031907 +In 2.94577 8.75873 0.01834 0.035823 0.031907 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74970203 stress="-1.37724 0.60234 0.60234 0.60234 -1.37724 0.60234 0.60234 0.60234 -1.37724" pbc="T T T" +In 0.12981 8.7608 8.7608 -0.132958 0.060234 0.060234 +In 8.7608 0.12981 8.7608 0.060234 -0.132958 0.060234 +In 8.7608 8.7608 0.12981 0.060234 0.060234 -0.132958 +In 8.80029 8.80029 5.86735 0.044579 0.044579 -0.046163 +In 8.80029 5.86735 8.80029 0.044579 -0.046163 0.044579 +In 5.86735 8.80029 8.80029 -0.046163 0.044579 0.044579 +In 0.10372 0.10372 0.10372 -0.020273 -0.020273 -0.020273 +In 0.00543 0.00543 5.83592 0.011044 0.011044 -0.034605 +In 0.00543 5.83592 0.00543 0.011044 -0.034605 0.011044 +In 5.83592 0.00543 0.00543 -0.034605 0.011044 0.011044 +In 11.68992 5.78965 5.78965 0.047837 0.002718 0.002718 +In 5.78965 11.68992 5.78965 0.002718 0.047837 0.002718 +In 5.78965 5.78965 11.68992 0.002718 0.002718 0.047837 +In 5.83937 5.83937 5.83937 0.042697 0.042697 0.042697 +In 2.94643 0.01534 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9.03324 9.03324 9.03324 0.010297 0.010297 0.010297 +P 10.32092 10.32092 10.32092 0.139209 0.139209 0.139209 +P 10.3113 7.28282 7.28282 -0.05798 0.032047 0.032047 +P 7.28282 10.3113 7.28282 0.032047 -0.05798 0.032047 +P 7.28282 7.28282 10.3113 0.032047 0.032047 -0.05798 +P 1.50082 10.26421 7.27934 -0.046229 0.016424 0.000506 +P 1.50082 7.27934 10.26421 -0.046229 0.000506 0.016424 +P 10.26421 1.50082 7.27934 0.016424 -0.046229 0.000506 +P 10.26421 7.27934 1.50082 0.016424 0.000506 -0.046229 +P 7.27934 1.50082 10.26421 0.000506 -0.046229 0.016424 +P 7.27934 10.26421 1.50082 0.000506 0.016424 -0.046229 +P 10.25642 10.25642 4.37464 -0.069912 -0.069912 0.047017 +P 10.25642 4.37464 10.25642 -0.069912 0.047017 -0.069912 +P 4.37464 10.25642 10.25642 0.047017 -0.069912 -0.069912 +P 7.32095 7.32095 4.41189 -0.003135 -0.003135 -0.00704 +P 7.32095 4.41189 7.32095 -0.003135 -0.00704 -0.003135 +P 4.41189 7.32095 7.32095 -0.00704 -0.003135 -0.003135 +P 1.47152 1.47152 10.21522 -0.002998 -0.002998 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0.63312 0.63312 0.63312 -1.48259 0.63312 0.63312 0.63312 -1.48259" pbc="T T T" +In 0.12597 8.76024 8.76024 -0.130732 0.060599 0.060599 +In 8.76024 0.12597 8.76024 0.060599 -0.130732 0.060599 +In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 +In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 +In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 +In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 +In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 +In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 +In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 +In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 +In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 +In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 +In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 +In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 +In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 +In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 +In 0.01453 2.94692 8.75778 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7.27717 4.38561 -0.053222 0.023122 -0.020767 +P 1.47504 4.38561 7.27717 -0.053222 -0.020767 0.023122 +P 7.27717 1.47504 4.38561 0.023122 -0.053222 -0.020767 +P 4.38561 1.47504 7.27717 -0.020767 -0.053222 0.023122 +P 7.27717 4.38561 1.47504 0.023122 -0.020767 -0.053222 +P 4.38561 7.27717 1.47504 -0.020767 0.023122 -0.053222 +P 10.19976 4.35829 4.35829 0.007689 -0.012105 -0.012105 +P 4.35829 10.19976 4.35829 -0.012105 0.007689 -0.012105 +P 4.35829 4.35829 10.19976 -0.012105 -0.012105 0.007689 +P 1.46056 1.46056 4.35664 -0.016772 -0.016772 0.077997 +P 1.46056 4.35664 1.46056 -0.016772 0.077997 -0.016772 +P 4.35664 1.46056 1.46056 0.077997 -0.016772 -0.016772 +P 4.38159 4.38159 4.38159 0.024162 0.024162 0.024162 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.76536817 stress="-1.78614 0.73481 0.73481 0.73481 -1.78614 0.73481 0.73481 0.73481 -1.78614" pbc="T T T" +In 0.11446 8.75857 8.75857 -0.121298 0.061029 0.061029 +In 8.75857 0.11446 8.75857 0.061029 -0.121298 0.061029 +In 8.75857 8.75857 0.11446 0.061029 0.061029 -0.121298 +In 8.80534 8.80534 5.88137 0.007037 0.007037 -0.021825 +In 8.80534 5.88137 8.80534 0.007037 -0.021825 0.007037 +In 5.88137 8.80534 8.80534 -0.021825 0.007037 0.007037 +In 0.11437 0.11437 0.11437 0.004306 0.004306 0.004306 +In 0.00658 0.00658 5.8336 -0.011828 -0.011828 -0.01739 +In 0.00658 5.8336 0.00658 -0.011828 -0.01739 -0.011828 +In 5.8336 0.00658 0.00658 -0.01739 -0.011828 -0.011828 +In 11.69949 5.77687 5.77687 0.023587 -0.006371 -0.006371 +In 5.77687 11.69949 5.77687 -0.006371 0.023587 -0.006371 +In 5.77687 5.77687 11.69949 -0.006371 -0.006371 0.023587 +In 5.84124 5.84124 5.84124 0.038645 0.038645 0.038645 +In 2.94837 0.0121 8.75814 0.020838 -0.038605 0.025481 +In 2.94837 8.75814 0.0121 0.020838 0.025481 -0.038605 +In 0.0121 2.94837 8.75814 -0.038605 0.020838 0.025481 +In 0.0121 8.75814 2.94837 -0.038605 0.025481 0.020838 +In 8.75814 2.94837 0.0121 0.025481 0.020838 -0.038605 +In 8.75814 0.0121 2.94837 0.025481 -0.038605 0.020838 +In 2.93145 8.73773 5.84712 -0.010809 0.009056 0.006995 +In 2.93145 5.84712 8.73773 -0.010809 0.006995 0.009056 +In 8.73773 2.93145 5.84712 0.009056 -0.010809 0.006995 +In 5.84712 2.93145 8.73773 0.006995 -0.010809 0.009056 +In 8.73773 5.84712 2.93145 0.009056 0.006995 -0.010809 +In 5.84712 8.73773 2.93145 0.006995 0.009056 -0.010809 +In 2.92937 2.92937 -0.02748 -0.061996 -0.061996 0.058726 +In 2.92937 -0.02748 2.92937 -0.061996 0.058726 -0.061996 +In -0.02748 2.92937 2.92937 0.058726 -0.061996 -0.061996 +In 2.91727 2.91727 5.82088 -0.005269 -0.005269 0.04131 +In 2.91727 5.82088 2.91727 -0.005269 0.04131 -0.005269 +In 5.82088 2.91727 2.91727 0.04131 -0.005269 -0.005269 +P 9.05337 9.05337 9.05337 0.037452 0.037452 0.037452 +P 10.34651 10.34651 10.34651 0.090239 0.090239 0.090239 +P 10.32414 7.26378 7.26378 -0.086958 0.056465 0.056465 +P 7.26378 10.32414 7.26378 0.056465 -0.086958 0.056465 +P 7.26378 7.26378 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energy=-311.79314558 stress="-2.02338 1.13815 1.13815 1.13815 -2.02338 1.13815 1.13815 1.13815 -2.02338" pbc="T T T" +In 0.08046 8.76635 8.76635 0.028213 0.028249 0.028249 +In 8.76635 0.08046 8.76635 0.028249 0.028213 0.028249 +In 8.76635 8.76635 0.08046 0.028249 0.028249 0.028213 +In 8.80755 8.80755 5.89432 -0.033479 -0.033479 -0.04944 +In 8.80755 5.89432 8.80755 -0.033479 -0.04944 -0.033479 +In 5.89432 8.80755 8.80755 -0.04944 -0.033479 -0.033479 +In 0.12955 0.12955 0.12955 0.05288 0.05288 0.05288 +In 0.00331 0.00331 5.83017 0.001813 0.001813 0.023226 +In 0.00331 5.83017 0.00331 0.001813 0.023226 0.001813 +In 5.83017 0.00331 0.00331 0.023226 0.001813 0.001813 +In 0.00376 5.76117 5.76117 -0.107985 0.078785 0.078785 +In 5.76117 0.00376 5.76117 0.078785 -0.107985 0.078785 +In 5.76117 5.76117 0.00376 0.078785 0.078785 -0.107985 +In 5.84922 5.84922 5.84922 -0.00045 -0.00045 -0.00045 +In 2.95196 0.00083 8.76194 -0.046897 -0.0126 0.003038 +In 2.95196 8.76194 0.00083 -0.046897 0.003038 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stress="-0.75323 1.01658 -0.03978 1.01658 -0.75854 0.08751 -0.03978 0.08751 5.68396" pbc="T T T" +In 8.83225 8.73038 7.96955 0.012238 -0.01488 -0.021644 +In 11.6634 11.66498 8.78965 -0.000763 -4.7e-5 0.002534 +In 0.11066 8.80531 0.14145 -0.004401 -0.001351 0.004221 +In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 +In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 +In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 +In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 +In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 +In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 +In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 +In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 +In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 +In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 +In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 +In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 +In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 +In 2.92559 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-0.01317 -0.006527 +P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 +P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 +P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 +P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 +P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 +P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 +P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 +P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 +P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 +P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 +P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 +P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz new file mode 100644 index 0000000000..f80bbbb764 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz @@ -0,0 +1,1105 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" +In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 +In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 +In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 +In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 +In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 +In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 +In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 +In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 +In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 +In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 +In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 +In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 +In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 +In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 +In 8.78064 8.78064 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0.001937 0.001937 +P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 +P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 +P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 +P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 +P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 +P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 +P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 +P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 +P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 +P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 +P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 +P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 +P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" +In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 +In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 +In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 +In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 +In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 +In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 +In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 +In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 +In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 +In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 +In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 +In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 +In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 +In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 +In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 +In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 +In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 +In 11.69517 11.69517 2.92608 0.000903 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5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 +In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 +In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 +In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 +In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 +In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 +In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 +In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 +In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 +P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 +P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 +P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 +P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 +P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 +P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 +P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 +P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 +P 7.31656 1.44606 10.23683 0.013485 -0.003793 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-0.004157 +P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" +In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 +In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 +In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 +In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 +In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 +In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 +In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 +In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 +In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 +In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 +In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 +In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 +In 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stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" +In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 +In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 +In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 +In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 +In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 +In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 +In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 +In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 +In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 +In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 +In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 +In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 +In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 +In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 +In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 +In 2.92578 11.69566 11.69566 -0.002813 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7.47379 6.7e-5 0.002223 6.7e-5 +P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 +P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 +P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 +P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 +P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 +P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 +P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 +P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 +P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 +P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 +P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 +P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 +P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 +P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 +P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 +P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 +P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 +P 1.44435 4.4055 7.32281 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10.22937 4.41114 4.41114 -0.009654 0.005999 0.005999 +P 4.41114 10.22937 4.41114 0.005999 -0.009654 0.005999 +P 4.41114 4.41114 10.22937 0.005999 0.005999 -0.009654 +P 1.45848 1.45848 4.3896 0.001834 0.001834 0.020298 +P 1.45848 4.3896 1.45848 0.001834 0.020298 0.001834 +P 4.3896 1.45848 1.45848 0.020298 0.001834 0.001834 +P 4.39231 4.39231 4.39231 0.010598 0.010598 0.010598 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04155703 stress="-20.79686 0.09253 0.09253 0.09253 -20.79686 0.09253 0.09253 0.09253 -20.79686" pbc="T T T" +In 11.6155 11.6155 8.82684 0.032093 0.032093 -0.030716 +In 11.6155 8.82684 11.6155 0.032093 -0.030716 0.032093 +In 8.82684 11.6155 11.6155 -0.030716 0.032093 0.032093 +In 11.61454 8.73684 5.93704 0.038148 -0.026788 0.00456 +In 11.61454 5.93704 8.73684 0.038148 0.00456 -0.026788 +In 8.73684 11.61454 5.93704 -0.026788 0.038148 0.00456 +In 8.73684 5.93704 11.61454 -0.026788 0.00456 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+63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04891236 stress="-20.44819 0.04463 0.04463 0.04463 -20.44819 0.04463 0.04463 0.04463 -20.44819" pbc="T T T" +In 11.61926 11.61926 8.82382 0.023626 0.023626 -0.020737 +In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 +In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 +In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 +In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 +In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 +In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 +In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 +In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 +In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 +In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 +In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 +In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 +In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 +In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 +In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 +In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 +In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 +In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 +In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 +In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 +In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 +In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 +In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 +In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 +In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 +In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 +In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 +In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 +In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 +In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 +P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 +P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 +P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 +P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 +P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 +P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 +P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 +P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 +P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 +P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 +P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 +P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 +P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 +P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 +P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 +P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 +P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 +P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 +P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 +P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 +P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 +P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 +P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 +P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 +P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 +P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 +P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 +P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 +P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 +P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 +P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 +P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" +In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 +In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 +In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 +In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 +In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 +In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 +In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 +In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 +In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 +In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 +In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 +In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 +In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 +In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 +In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 +In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 +In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 +In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 +In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 +In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 +In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 +In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 +In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 +In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 +In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 +In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 +In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 +In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 +In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 +In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 +In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 +P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 +P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 +P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 +P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 +P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 +P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 +P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 +P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 +P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 +P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 +P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 +P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 +P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 +P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 +P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 +P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 +P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 +P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 +P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 +P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 +P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 +P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 +P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 +P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 +P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 +P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 +P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 +P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 +P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 +P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 +P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 +P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" +In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 +In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 +In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 +In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 +In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 +In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 +In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 +In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 +In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 +In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 +In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 +In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 +In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 +In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 +In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 +In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 +In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 +In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 +In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 +In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 +In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 +In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 +In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 +In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 +In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 +In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 +In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 +In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 +In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 +In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 +In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 +P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 +P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 +P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 +P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 +P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 +P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 +P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 +P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 +P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 +P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 +P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 +P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 +P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 +P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 +P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 +P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 +P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 +P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 +P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 +P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 +P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 +P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 +P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 +P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 +P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 +P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 +P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 +P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 +P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 +P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 +P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 +P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz new file mode 100644 index 0000000000..a6a31768df --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz @@ -0,0 +1,5005 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" +In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 +In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 +In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 +In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 +In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 +In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 +In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 +In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 +In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 +In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 +In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 +In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 +In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 +In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 +In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 +In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 +In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 +In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 +In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 +In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 +In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 +In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 +In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 +In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 +In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 +In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 +In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 +In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 +In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 +In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 +In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 +In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 +P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 +P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 +P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 +P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 +P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 +P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 +P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 +P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 +P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 +P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 +P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 +P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 +P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 +P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 +P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 +P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 +P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 +P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 +P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 +P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 +P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 +P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 +P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 +P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 +P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 +P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 +P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 +P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 +P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 +P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 +P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" +In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 +In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 +In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 +In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 +In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 +In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 +In 10.24242 1.45313 7.31607 0.003807 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7.31457 1.44648 -0.004047 0.003589 -0.002975 +In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 +In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 +In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 +In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 +In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 +In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 +In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 +P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 +P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 +P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 +P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 +P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 +P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 +P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 +P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 +P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 +P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 +P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 +P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 +P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 +P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 +P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 +P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 +P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 +P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 +P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 +P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 +P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 +P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 +P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 +P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 +P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 +P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 +P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 +P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 +P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 +P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 +P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" +In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 +In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 +In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 +In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 +In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 +In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 +In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 +In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 +In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 +In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 +In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 +In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 +In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 +In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 +In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 +In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 +In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 +In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 +In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 +In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 +In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 +In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 +In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 +In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 +In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 +In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 +In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 +In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 +In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 +In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 +In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 +In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 +P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 +P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 +P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 +P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 +P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 +P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 +P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 +P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 +P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 +P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 +P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 +P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 +P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 +P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 +P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 +P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 +P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 +P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 +P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 +P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 +P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 +P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 +P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 +P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 +P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 +P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 +P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 +P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 +P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 +P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 +P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" +In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 +In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 +In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 +In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 +In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 +In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 +In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 +In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 +In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 +In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 +In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 +In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 +In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 +In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 +In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 +In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 +In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 +In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 +In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 +In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 +In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 +In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 +In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 +In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 +In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 +In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 +In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 +In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 +In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 +In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 +In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 +In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 +P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 +P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 +P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 +P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 +P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 +P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 +P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 +P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 +P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 +P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 +P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 +P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 +P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 +P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 +P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 +P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 +P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 +P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 +P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 +P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 +P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 +P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 +P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 +P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 +P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 +P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 +P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 +P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 +P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 +P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 +P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" +In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" +In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 +In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 +In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 +In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 +In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 +In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 +In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 +In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 +In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 +In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 +In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 +In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 +In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 +In 7.31881 7.31881 4.39947 0.011513 0.011513 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90205775 stress="-15.92826 -0.27429 -0.27429 -0.27429 -15.92826 -0.27429 -0.27429 -0.27429 -15.92826" pbc="T T T" +In 10.06265 10.06265 10.06265 0.031822 0.031822 0.031822 +In 10.11733 7.45215 7.45215 0.019381 -0.02003 -0.02003 +In 7.45215 10.11733 7.45215 -0.02003 0.019381 -0.02003 +In 7.45215 7.45215 10.11733 -0.02003 -0.02003 0.019381 +In 1.45273 10.24386 7.31529 0.011412 -0.014472 -0.001546 +In 1.45273 7.31529 10.24386 0.011412 -0.001546 -0.014472 +In 10.24386 1.45273 7.31529 -0.014472 0.011412 -0.001546 +In 10.24386 7.31529 1.45273 -0.014472 -0.001546 0.011412 +In 7.31529 1.45273 10.24386 -0.001546 0.011412 -0.014472 +In 7.31529 10.24386 1.45273 -0.001546 -0.014472 0.011412 +In 10.24009 10.24009 4.39304 -0.011326 -0.011326 -0.007095 +In 10.24009 4.39304 10.24009 -0.011326 -0.007095 -0.011326 +In 4.39304 10.24009 10.24009 -0.007095 -0.011326 -0.011326 +In 7.31814 7.31814 4.39966 0.000233 0.000233 -0.00619 +In 7.31814 4.39966 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0.000454 0.000454 0.081327 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" +In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 +In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 +In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 +In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 +In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 +In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 +In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 +In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 +In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 +In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 +In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 +In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 +In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 +In 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0.003717 -0.004394 0.000579 +P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 +P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 +P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 +P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 +P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 +P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 +P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 +P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 +P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 +P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 +P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 +P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 +P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 +P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 +P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 +P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 +P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 +P 2.9107 5.85362 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8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 +P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 +P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 +P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 +P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 +P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 +P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 +P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 +P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 +P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 +P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 +P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 +P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 +P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 +P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 +P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 +P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" +In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 +In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 +In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 +In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 +In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 +In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 +In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 +In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 +In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 +In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 +In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 +In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 +In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 +In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 +In 7.31412 4.41904 7.34491 -0.012004 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8.84428 0.001035 0.001035 -0.014445 +P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 +P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 +P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 +P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 +P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 +P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 +P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 +P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 +P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 +P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 +P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 +P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 +P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 +P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 +P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 +P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 +P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 +P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 +P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 +P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 +P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 +P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 +P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 +P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 +P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 +P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 +P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 +P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 +P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 +P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 +In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 +In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 +In 10.24497 1.46541 1.43728 -0.000189 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1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 +In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 +In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 +In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 +In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 +In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 +In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 +In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 +In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 +In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 +In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 +In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 +In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 +In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 +In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 +In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 +In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 +In 4.42052 1.42767 7.32939 0.013035 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" +In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 +In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 +In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 +In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 +In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 +In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 +In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 +In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 +In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 +In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 +In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 +In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 +In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 +In 7.29506 7.29506 4.35636 -0.004494 -0.004494 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stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 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8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 +P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 +P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 +P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 +P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 +P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 +P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 +P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 +P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 +P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 +P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 +P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 +P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 +P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 +P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 +P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 +P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 +P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 +P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 +P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 +P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 +P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" +In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 +In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 +In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 +In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 +In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 +In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 +In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 +In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 +In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 +In 7.29933 10.25724 1.49042 -0.002245 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4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 +P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 +P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 +P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 +P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 +P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 +P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 +P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 +P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 +P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 +P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 +P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 +P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 +P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 +P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 +P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 +P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 +P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 +P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 +P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 +P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 +P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 +P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 +P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 +P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 +P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 +P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 +P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 +P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 +P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 +P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 +P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" 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11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 +P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 +P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 +P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 +P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 +P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 +P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 +P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 +P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 +P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 +P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 +P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 +P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 +P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 +P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 +P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 +P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 +P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 +P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 +P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 +P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 +P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 +P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 +P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 +P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 +P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 +P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 +P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" +In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 +In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 +In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 +In 7.5164 7.5164 10.20815 -0.000798 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4.418 0.002517 -0.002808 0.002335 +In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 +In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 +In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 +In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 +In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 +In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 +In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 +In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 +In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 +In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 +P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 +P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 +P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 +P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 +P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 +P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 +P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 +P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 +P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 +P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 +P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 +P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 +P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 +P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 +P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 +P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 +P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 +P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 +P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 +P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 +P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 +P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 +P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 +P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 +P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 +P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 +P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 +P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 +P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 +P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 +P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" +In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 +In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 +In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 +In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 +In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 +In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 +In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 +In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 +In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 +In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 +In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 +In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 +In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 +In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 +In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 +In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 +In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 +In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 +In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 +In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 +In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 +In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 +In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 +In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 +In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 +In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 +In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 +In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 +In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 +In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 +In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 +In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 +P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 +P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 +P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 +P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 +P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 +P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 +P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 +P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 +P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 +P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 +P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 +P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 +P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 +P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 +P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 +P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 +P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 +P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 +P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 +P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 +P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 +P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 +P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 +P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 +P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 +P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 +P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 +P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 +P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 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10.22174 -0.00633 1.5e-5 0.005036 +In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 +In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 +In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 +In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 +In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 +In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 +In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 +In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 +In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 +In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 +In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 +In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 +In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 +In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 +In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 +In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 +In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 +In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 +In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 +In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 +P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 +P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 +P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 +P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 +P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 +P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 +P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 +P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 +P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 +P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 +P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 +P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 +P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 +P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 +P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 +P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 +P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 +P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 +P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 +P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 +P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 +P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 +P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 +P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 +P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 +P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 +P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 +P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 +P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 +P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 +P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" +In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 +In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 +In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 +In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 +In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 +In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 +In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 +In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 +In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 +In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 +In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 +In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 +In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 +In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 +In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 +In 4.40855 7.30823 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7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 +In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 +In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 +In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 +In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 +In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 +In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 +In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 +In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 +P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 +P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 +P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 +P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 +P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 +P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 +P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 +P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 +P 5.87995 8.79117 -0.02305 0.003422 -0.000633 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0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" +In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 +In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 +In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 +In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 +In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 +In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 +In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 +In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 +In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 +In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 +In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 +In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 +In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 +In 7.30848 7.30848 4.38653 0.001306 0.001306 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" +In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 +In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 +In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 +In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 +In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 +In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 +In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 +In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 +In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 +In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 +In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 +In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 +In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 +In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 +In 7.31621 4.41845 7.34051 -0.016397 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-0.004758 -0.020469 0.018737 +P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 +P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 +P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 +P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 +P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 +P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 +P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 +P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 +P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 +P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz new file mode 100644 index 0000000000..38e29f6369 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz @@ -0,0 +1,4160 @@ +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" +In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 +In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 +In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 +In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 +In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 +In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 +In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 +In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 +In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 +In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 +In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 +In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 +In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 +In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 +In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 +In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 +In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 +In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 +In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 +In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 +In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 +In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 +In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 +In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 +In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 +In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 +In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 +In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 +In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 +In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 +In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 +P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 +P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 +P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 +P 11.61618 8.7907 5.97598 -0.005149 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0.021256 0.307994 +P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 +P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 +P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 +P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 +P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 +P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 +P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 +P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 +P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" +In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 +In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 +In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 +In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 +In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 +In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 +In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 +In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 +In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 +In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 +In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 +In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 +In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 +In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 +In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 +In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 +In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 +In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 +In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 +In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 +In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 +In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 +In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 +In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 +In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 +In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 +In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 +In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 +In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 +In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 +In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 +P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 +P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 +P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 +P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 +P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 +P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 +P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 +P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 +P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 +P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 +P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 +P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 +P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 +P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 +P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 +P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 +P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 +P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 +P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 +P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 +P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 +P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 +P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 +P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 +P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 +P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 +P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 +P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 +P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 +P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 +P 2.92862 2.92862 2.92862 -0.011184 -0.011184 -0.011184 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05373209 stress="-22.07048 3.50826 3.50826 3.50826 -22.07048 3.50826 3.50826 3.50826 -22.07048" pbc="T T T" +In 10.02611 7.41541 7.41541 0.004215 -0.001385 -0.001385 +In 7.41541 10.02611 7.41541 -0.001385 0.004215 -0.001385 +In 7.41541 7.41541 10.02611 -0.001385 -0.001385 0.004215 +In 1.38362 10.29142 7.42513 0.001378 0.003829 -0.010173 +In 1.38362 7.42513 10.29142 0.001378 -0.010173 0.003829 +In 10.29142 1.38362 7.42513 0.003829 0.001378 -0.010173 +In 10.29142 7.42513 1.38362 0.003829 -0.010173 0.001378 +In 7.42513 1.38362 10.29142 -0.010173 0.001378 0.003829 +In 7.42513 10.29142 1.38362 -0.010173 0.003829 0.001378 +In 10.25557 10.25557 4.401 -0.004502 -0.004502 0.008224 +In 10.25557 4.401 10.25557 -0.004502 0.008224 -0.004502 +In 4.401 10.25557 10.25557 0.008224 -0.004502 -0.004502 +In 7.3104 7.3104 4.35416 0.002673 0.002673 0.008101 +In 7.3104 4.35416 7.3104 0.002673 0.008101 0.002673 +In 4.35416 7.3104 7.3104 0.008101 0.002673 0.002673 +In 1.41878 1.41878 10.2281 0.003695 0.003695 -0.007305 +In 1.41878 10.2281 1.41878 0.003695 -0.007305 0.003695 +In 10.2281 1.41878 1.41878 -0.007305 0.003695 0.003695 +In 1.41315 7.34243 4.41938 -0.000867 -0.000881 0.001077 +In 1.41315 4.41938 7.34243 -0.000867 0.001077 -0.000881 +In 7.34243 1.41315 4.41938 -0.000881 -0.000867 0.001077 +In 4.41938 1.41315 7.34243 0.001077 -0.000867 -0.000881 +In 7.34243 4.41938 1.41315 -0.000881 0.001077 -0.000867 +In 4.41938 7.34243 1.41315 0.001077 -0.000881 -0.000867 +In 10.24854 4.39242 4.39242 -0.001702 0.000677 0.000677 +In 4.39242 10.24854 4.39242 0.000677 -0.001702 0.000677 +In 4.39242 4.39242 10.24854 0.000677 0.000677 -0.001702 +In 1.47091 1.47091 4.42063 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8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 +P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 +P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 +P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 +P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 +P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 +P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 +P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 +P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 +P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 +P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 +P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 +P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 +P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 +P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 +P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 +P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" +In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 +In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 +In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 +In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 +In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 +In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 +In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 +In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 +In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 +In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 +In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 +In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 +In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 +In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 +In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 +In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 +In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 +In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 +In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 +In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 +In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 +In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 +In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 +In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 +In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 +In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 +In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 +In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 +In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 +In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 +In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 +P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 +P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 +P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 +P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 +P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 +P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 +P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 +P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 +P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 +P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 +P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 +P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 +P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 +P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 +P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 +P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 +P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 +P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 +P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 +P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 +P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 +P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 +P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 +P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 +P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 +P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 +P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 +P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 +P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 +P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 +P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" +In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 +In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 +In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 +In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 +In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 +In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 +In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 +In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 +In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 +In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 +In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 +In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 +In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 +In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 +In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 +In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 +In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 +In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 +In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 +In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 +In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 +In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 +In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 +In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 +In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 +In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 +In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 +In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 +In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 +In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 +In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 +P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 +P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 +P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 +P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 +P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 +P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 +P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 +P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 +P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 +P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 +P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 +P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 +P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 +P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 +P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 +P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 +P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 +P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 +P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 +P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 +P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 +P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 +P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 +P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 +P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 +P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 +P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 +P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 +P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 +P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 +P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" +In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 +In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 +In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 +In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 +In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 +In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 +In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 +In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 +In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 +In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 +In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 +In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 +In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 +In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 +In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 +In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 +In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 +In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 +In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 +In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 +In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 +In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 +In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 +In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 +In 10.24805 4.39336 4.39336 0.000615 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0.000913 0.002996 +P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 +P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 +P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 +P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 +P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 +P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 +P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 +P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 +P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 +P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 +P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 +P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 +P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 +P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 +P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 +P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 +P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 +P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 +P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" +In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 +In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 +In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 +In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 +In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 +In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 +In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 +In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 +In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 +In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 +In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 +In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 +In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 +In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 +In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 +In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 +In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 +In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 +In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 +In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 +In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 +In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 +In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 +In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 +In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 +In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 +In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 +In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 +In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 +In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 +In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 +P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 +P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 +P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 +P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 +P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 +P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 +P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 +P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 +P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 +P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 +P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 +P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 +P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 +P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 +P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 +P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 +P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 +P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 +P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 +P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 +P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 +P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 +P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 +P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 +P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 +P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 +P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 +P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 +P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 +P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 +P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" +In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 +In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 +In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 +In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 +In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 +In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 +In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 +In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 +In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 +In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 +In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 +In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 +In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 +In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 +In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 +In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 +In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 +In 10.22449 1.41997 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4.41647 -0.002032 -0.002032 -0.001325 +In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 +In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 +In 4.39004 4.39004 4.39004 -0.003248 -0.003248 -0.003248 +P 11.57834 11.57834 8.98684 -0.000466 -0.000466 0.000271 +P 11.57834 8.98684 11.57834 -0.000466 0.000271 -0.000466 +P 8.98684 11.57834 11.57834 0.000271 -0.000466 -0.000466 +P 11.64202 8.78984 5.94166 0.000314 -0.001011 -0.001673 +P 11.64202 5.94166 8.78984 0.000314 -0.001673 -0.001011 +P 8.78984 11.64202 5.94166 -0.001011 0.000314 -0.001673 +P 8.78984 5.94166 11.64202 -0.001011 -0.001673 0.000314 +P 5.94166 11.64202 8.78984 -0.001673 0.000314 -0.001011 +P 5.94166 8.78984 11.64202 -0.001673 -0.001011 0.000314 +P 8.74851 5.85234 5.85234 0.004469 0.003107 0.003107 +P 5.85234 8.74851 5.85234 0.003107 0.004469 0.003107 +P 5.85234 5.85234 8.74851 0.003107 0.003107 0.004469 +P 2.91934 8.79223 8.79223 0.001173 -0.001183 -0.001183 +P 8.79223 2.91934 8.79223 -0.001183 0.001173 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05376383 stress="-21.80992 3.44196 3.44196 3.44196 -21.80992 3.44196 3.44196 3.44196 -21.80992" pbc="T T T" +In 10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 +In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 +In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 +In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 +In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 +In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 +In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 +In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 +In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 +In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 +In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 +In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 +In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 +In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 +In 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-0.004669 0.019548 +P 5.89758 11.68039 2.90594 0.022898 0.019548 -0.004669 +P 2.89546 5.85217 5.85217 0.00758 -0.004935 -0.004935 +P 5.85217 2.89546 5.85217 -0.004935 0.00758 -0.004935 +P 5.85217 5.85217 2.89546 -0.004935 -0.004935 0.00758 +P 2.91509 2.91509 8.77907 -0.005317 -0.005317 0.037835 +P 2.91509 8.77907 2.91509 -0.005317 0.037835 -0.005317 +P 8.77907 2.91509 2.91509 0.037835 -0.005317 -0.005317 +P 2.92515 2.92515 2.92515 0.008079 0.008079 0.008079 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.03342326 stress="-24.44411 3.72127 3.72127 3.72127 -24.44411 3.72127 3.72127 3.72127 -24.44411" pbc="T T T" +In 9.98971 7.44897 7.44897 0.076152 -0.054483 -0.054483 +In 7.44897 9.98971 7.44897 -0.054483 0.076152 -0.054483 +In 7.44897 7.44897 9.98971 -0.054483 -0.054483 0.076152 +In 1.37201 10.29825 7.43836 -0.005259 0.001126 -0.01937 +In 1.37201 7.43836 10.29825 -0.005259 -0.01937 0.001126 +In 10.29825 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+In 4.42407 7.34995 1.40938 0.018109 -0.030644 -0.024126 +In 10.24798 4.3918 4.3918 0.012242 0.011909 0.011909 +In 4.3918 10.24798 4.3918 0.011909 0.012242 0.011909 +In 4.3918 4.3918 10.24798 0.011909 0.011909 0.012242 +In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 +In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 +In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 +In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 +P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 +P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 +P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 +P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 +P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 +P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 +P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 +P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 +P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 +P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 +P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 +P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 +P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 +P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 +P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 +P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 +P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 +P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 +P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 +P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 +P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 +P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 +P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 +P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 +P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 +P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 +P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 +P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 +P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 +P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 +P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" +In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 +In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 +In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 +In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 +In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 +In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 +In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 +In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 +In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 +In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 +In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 +In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 +In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 +In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 +In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 +In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 +In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 +In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 +In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 +In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 +In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 +In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 +In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 +In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 +In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 +In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 +In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 +In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 +In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 +In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 +In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 +P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 +P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 +P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 +P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 +P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 +P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 +P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 +P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 +P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 +P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 +P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 +P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 +P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 +P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 +P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 +P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 +P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 +P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 +P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 +P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 +P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 +P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 +P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 +P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 +P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 +P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 +P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 +P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 +P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 +P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 +P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" +In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 +In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 +In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 +In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 +In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 +In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 +In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 +In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 +In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 +In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 +In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 +In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 +In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 +In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 +In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 +In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 +In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 +In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 +In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 +In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 +In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 +In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 +In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 +In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 +In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 +In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 +In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 +In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 +In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 +In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 +In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 +P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 +P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 +P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 +P 11.64044 8.78931 5.94533 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5.84516 2.89449 0.020275 0.020275 0.006758 +P 2.91761 2.91761 8.77834 0.006852 0.006852 0.023641 +P 2.91761 8.77834 2.91761 0.006852 0.023641 0.006852 +P 8.77834 2.91761 2.91761 0.023641 0.006852 0.006852 +P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" +In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 +In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 +In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 +In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 +In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 +In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 +In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 +In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 +In 7.47445 10.3814 1.40903 -0.070092 -0.02348 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" +In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 +In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 +In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 +In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 +In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 +In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 +In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 +In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 +In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 +In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 +In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 +In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 +In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 +In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 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7.34639 4.34856 7.34639 0.041646 -0.042111 0.041646 +In 4.34856 7.34639 7.34639 -0.042111 0.041646 0.041646 +In 1.35581 1.35581 10.19657 0.004418 0.004418 -0.023588 +In 1.35581 10.19657 1.35581 0.004418 -0.023588 0.004418 +In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 +In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 +In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 +In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 +In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 +In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 +In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 +In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 +In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 +In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 +In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 +In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 +In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 +In 4.38754 4.38754 4.38754 -0.021243 -0.021243 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10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 +In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 +In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 +In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 +In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 +In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 +In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 +In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 +In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 +In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 +In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 +In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 +In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 +In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 +In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 +In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 +In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 +In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 +In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 +In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 +In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 +In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 +In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 +In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 +In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 +In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 +In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 +In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 +In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 +In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 +In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 +P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 +P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 +P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 +P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 +P 0.06297 5.85488 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84202273 stress="-11.05876 -0.48388 -0.48388 -0.48388 -11.05876 -0.48388 -0.48388 -0.48388 -11.05876" pbc="T T T" +In 10.60074 7.02103 7.02103 0.018444 0.00044 0.00044 +In 7.02103 10.60074 7.02103 0.00044 0.018444 0.00044 +In 7.02103 7.02103 10.60074 0.00044 0.00044 0.018444 +In 1.40803 10.38176 7.45152 -0.003467 -0.003583 -0.012431 +In 1.40803 7.45152 10.38176 -0.003467 -0.012431 -0.003583 +In 10.38176 1.40803 7.45152 -0.003583 -0.003467 -0.012431 +In 10.38176 7.45152 1.40803 -0.003583 -0.012431 -0.003467 +In 7.45152 1.40803 10.38176 -0.012431 -0.003467 -0.003583 +In 7.45152 10.38176 1.40803 -0.012431 -0.003583 -0.003467 +In 10.24389 10.24389 4.34774 -0.003813 -0.003813 -0.005051 +In 10.24389 4.34774 10.24389 -0.003813 -0.005051 -0.003813 +In 4.34774 10.24389 10.24389 -0.005051 -0.003813 -0.003813 +In 7.35364 7.35364 4.34346 0.001851 0.001851 -0.001457 +In 7.35364 4.34346 7.35364 0.001851 -0.001457 0.001851 +In 4.34346 7.35364 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7.62745 7.38447 9.9e-5 0.005508 -0.002536 +In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 +In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 +In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 +In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 +In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 +In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 +In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 +In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 +In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 +In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 +In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 +In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 +In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 +In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 +In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 +In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 +In 10.22699 1.42932 1.40252 0.007618 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4.40671 1.45933 -0.001491 0.001597 -0.003419 +In 4.40671 1.46089 1.45933 0.001597 -0.001491 -0.003419 +In 4.38151 4.38151 4.40322 -0.000923 -0.000923 -0.001877 +P 11.57427 11.57427 8.95597 -0.004881 -0.004881 0.00553 +P 11.56671 8.98679 11.58613 -0.004979 0.00418 -0.003089 +P 8.98679 11.56671 11.58613 0.00418 -0.004979 -0.003089 +P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 +P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 +P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 +P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 +P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 +P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 +P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 +P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 +P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 +P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 +P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 +P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 +P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 +P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 +P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 +P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 +P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 +P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 +P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 +P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 +P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 +P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 +P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 +P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 +P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 +P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 +P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 +P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" +In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 +In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 +In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 +In 1.39373 10.29911 7.39389 -0.00281 0.000955 6.9e-5 +In 1.34687 7.41035 10.26864 -0.000294 0.007055 0.004194 +In 10.29911 1.39373 7.39389 0.000955 -0.00281 6.9e-5 +In 10.30612 7.43882 1.42419 0.00216 0.006807 -0.001287 +In 7.41035 1.34687 10.26864 0.007055 -0.000294 0.004194 +In 7.43882 10.30612 1.42419 0.006807 0.00216 -0.001287 +In 10.28316 10.28316 4.37468 0.005947 0.005947 -0.010303 +In 10.26658 4.41097 10.20052 -0.003513 -0.000773 -0.000986 +In 4.41097 10.26658 10.20052 -0.000773 -0.003513 -0.000986 +In 7.29118 7.29118 4.35934 0.000755 0.000755 -0.003696 +In 7.35198 4.36028 7.30287 -0.000964 0.00073 -0.000496 +In 4.36028 7.35198 7.30287 0.00073 -0.000964 -0.000496 +In 1.41083 1.41083 10.20391 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8.98712 11.56657 11.58527 -0.003165 -0.004663 0.001074 +P 11.66402 8.81009 5.90331 0.001488 0.000616 0.002353 +P 11.55553 6.02629 8.72617 -0.001766 0.001917 -0.001247 +P 8.81009 11.66402 5.90331 0.000616 0.001488 0.002353 +P 8.83251 5.85754 0.02939 -0.006147 0.001353 0.003481 +P 6.02629 11.55553 8.72617 0.001917 -0.001766 -0.001247 +P 5.85754 8.83251 0.02939 0.001353 -0.006147 0.003481 +P 8.76767 5.88408 5.86145 0.001874 0.002792 0.003792 +P 5.88408 8.76767 5.86145 0.002792 0.001874 0.003792 +P 5.81897 5.81897 8.73549 0.006582 0.006582 -0.000165 +P 2.90323 8.7915 8.79055 0.00171 -0.002311 -0.00295 +P 8.7915 2.90323 8.79055 -0.002311 0.00171 -0.00295 +P 8.78965 8.78965 2.94615 -0.006804 -0.006804 -1.1e-5 +P 2.94801 0.00831 -0.0167 0.001923 0.006684 -0.001878 +P 0.00831 2.94801 -0.0167 0.006684 0.001923 -0.001878 +P 0.03535 0.03535 2.90956 0.000149 0.000149 0.001796 +P 2.92773 11.69806 5.88462 0.003956 -0.000113 0.00254 +P 11.69806 2.92773 5.88462 -0.000113 0.003956 0.00254 +P 2.88749 5.88638 11.67226 -0.001392 0.005239 -0.002266 +P 11.69669 5.88021 2.9164 -0.001383 0.004435 0.000597 +P 5.88638 2.88749 11.67226 0.005239 -0.001392 -0.002266 +P 5.88021 11.69669 2.9164 0.004435 -0.001383 0.000597 +P 2.90662 5.85645 5.86116 0.001295 0.00872 0.002862 +P 5.85645 2.90662 5.86116 0.00872 0.001295 0.002862 +P 5.83063 5.83063 2.89581 -0.004008 -0.004008 -0.003015 +P 2.90646 2.90646 8.75077 0.001577 0.001577 0.001113 +P 2.90235 8.79561 2.94191 0.001244 0.001424 -0.000669 +P 8.79561 2.90235 2.94191 0.001424 0.001244 -0.000669 +P 2.92981 2.92981 2.92266 0.00068 0.00068 0.000169 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09388051 stress="-21.87932 5.4763 1.69096 5.4763 -21.87932 1.69096 1.69096 1.69096 -18.80425" pbc="T T T" +In 9.91057 7.63327 7.38403 0.00259 -0.002317 0.000921 +In 7.63327 9.91057 7.38403 -0.002317 0.00259 0.000921 +In 7.11119 7.11119 10.43488 -0.001667 -0.001667 0.005561 +In 1.39327 10.29894 7.39391 -0.000125 0.002487 0.000738 +In 1.34712 7.41043 10.26857 -0.002556 0.005386 0.001603 +In 10.29894 1.39327 7.39391 0.002487 -0.000125 0.000738 +In 10.30613 7.43906 1.42436 0.00082 0.004388 -0.001287 +In 7.41043 1.34712 10.26857 0.005386 -0.002556 0.001603 +In 7.43906 10.30613 1.42436 0.004388 0.00082 -0.001287 +In 10.28397 10.28397 4.37314 0.000643 0.000643 -0.003369 +In 10.26608 4.41107 10.20004 -0.003105 0.00086 -0.000201 +In 4.41107 10.26608 10.20004 0.00086 -0.003105 -0.000201 +In 7.2911 7.2911 4.35933 -0.001484 -0.001484 -0.002267 +In 7.35185 4.36152 7.3033 0.002036 -0.000228 -0.001644 +In 4.36152 7.35185 7.3033 -0.000228 0.002036 -0.001644 +In 1.41069 1.41069 10.20374 -0.002562 -0.002562 -0.001253 +In 1.42987 10.22773 1.40052 -0.00065 -0.003909 -0.003022 +In 10.22773 1.42987 1.40052 -0.003909 -0.00065 -0.003022 +In 1.41856 7.33836 4.42603 0.001842 -0.00028 -0.001337 +In 1.38585 4.46279 7.35295 -0.000387 0.000461 -0.001667 +In 7.33836 1.41856 4.42603 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8.72572 0.004092 0.000769 0.000478 +P 5.85706 8.83205 0.02999 -0.000381 -0.001649 0.005283 +P 8.76785 5.88516 5.86215 0.00167 -0.000524 0.000614 +P 5.88516 8.76785 5.86215 -0.000524 0.00167 0.000614 +P 5.81919 5.81919 8.73628 0.001925 0.001925 -0.001226 +P 2.90361 8.79115 8.78995 -0.0019 -0.000827 -0.000707 +P 8.79115 2.90361 8.78995 -0.000827 -0.0019 -0.000707 +P 8.78924 8.78924 2.94652 -0.002214 -0.002214 -0.003026 +P 2.94834 0.00864 -0.01748 -0.000418 0.000867 -0.000938 +P 0.00864 2.94834 -0.01748 0.000867 -0.000418 -0.000938 +P 0.03557 0.03557 2.90867 0.002146 0.002146 -0.000859 +P 2.92789 11.69818 5.88494 0.001178 -0.00012 0.000829 +P 11.69818 2.92789 5.88494 -0.00012 0.001178 0.000829 +P 2.88763 5.88606 11.67185 -0.00367 0.006208 6.2e-5 +P 11.69689 5.88036 2.91661 -0.001959 0.002342 0.000393 +P 5.88606 2.88763 11.67185 0.006208 -0.00367 6.2e-5 +P 5.88036 11.69689 2.91661 0.002342 -0.001959 0.000393 +P 2.90719 5.8574 5.8619 0.002185 0.000464 -0.001397 +P 5.8574 2.90719 5.8619 0.000464 0.002185 -0.001397 +P 5.8305 5.8305 2.89559 -0.003533 -0.003533 -0.000667 +P 2.90644 2.90644 8.75076 -0.001904 -0.001904 -0.001716 +P 2.90218 8.79589 2.94212 0.000414 0.002558 0.0002 +P 8.79589 2.90218 2.94212 0.002558 0.000414 0.0002 +P 2.92971 2.92971 2.92239 -0.000457 -0.000457 -0.000483 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09391397 stress="-21.88337 5.48077 1.69369 5.48077 -21.88337 1.69369 1.69369 1.69369 -18.80439" pbc="T T T" +In 9.9105 7.63397 7.38396 0.003114 -0.002325 0.001556 +In 7.63397 9.9105 7.38396 -0.002325 0.003114 0.001556 +In 7.11039 7.11039 10.43592 -0.000537 -0.000537 0.006488 +In 1.39308 10.29887 7.39392 0.000956 0.002967 0.000988 +In 1.34723 7.41046 10.26854 -0.003499 0.004689 0.000533 +In 10.29887 1.39308 7.39392 0.002967 0.000956 0.000988 +In 10.30614 7.43917 1.42444 0.000246 0.003389 -0.001251 +In 7.41046 1.34723 10.26854 0.004689 -0.003499 0.000533 +In 7.43917 10.30614 1.42444 0.003389 0.000246 -0.001251 +In 10.28431 10.28431 4.37249 -0.001476 -0.001476 -0.000637 +In 10.26586 4.41111 10.19984 -0.002993 0.001567 4.2e-5 +In 4.41111 10.26586 10.19984 0.001567 -0.002993 4.2e-5 +In 7.29106 7.29106 4.35933 -0.002428 -0.002428 -0.001633 +In 7.3518 4.36204 7.30348 0.003294 -0.000444 -0.002041 +In 4.36204 7.3518 7.30348 -0.000444 0.003294 -0.002041 +In 1.41064 1.41064 10.20368 -0.003573 -0.003573 -0.002787 +In 1.4299 10.22775 1.40022 -0.000225 -0.004386 -0.003889 +In 10.22775 1.4299 1.40022 -0.004386 -0.000225 -0.003889 +In 1.41867 7.33836 4.42623 0.001622 5.0e-5 -0.00189 +In 1.38598 4.46281 7.353 -0.000895 0.001929 -0.001996 +In 7.33836 1.41867 4.42623 5.0e-5 0.001622 -0.00189 +In 4.46281 1.38598 7.353 0.001929 -0.000895 -0.001996 +In 7.32379 4.34994 1.46327 -0.000315 -0.003248 0.002732 +In 4.34994 7.32379 1.46327 -0.003248 -0.000315 0.002732 +In 10.24378 4.40912 4.40767 -0.000538 -0.001119 -0.003077 +In 4.40912 10.24378 4.40767 -0.001119 -0.000538 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11.5721 8.9577 -0.002607 -0.002607 0.000438 +P 11.56553 8.9869 11.58458 -0.001308 0.001325 -0.000215 +P 8.9869 11.56553 11.58458 0.001325 -0.001308 -0.000215 +P 11.66409 8.81112 5.90232 0.001238 0.000604 -0.000885 +P 11.55478 6.02728 8.72551 0.00081 0.000752 0.001789 +P 8.81112 11.66409 5.90232 0.000604 0.001238 -0.000885 +P 8.83171 5.85657 0.03113 0.001131 -0.001678 0.004424 +P 6.02728 11.55478 8.72551 0.000752 0.00081 0.001789 +P 5.85657 8.83171 0.03113 -0.001678 0.001131 0.004424 +P 8.76816 5.88577 5.86262 0.001313 -0.000406 -0.002952 +P 5.88577 8.76816 5.86262 -0.000406 0.001313 -0.002952 +P 5.81936 5.81936 8.73671 -0.001495 -0.001495 0.001622 +P 2.90354 8.79085 8.78951 -0.001508 0.001078 0.000297 +P 8.79085 2.90354 8.78951 0.001078 -0.001508 0.000297 +P 8.7889 8.7889 2.94633 4.1e-5 4.1e-5 -0.000301 +P 2.94843 0.00873 -0.01814 0.001203 -0.001655 -0.000147 +P 0.00873 2.94843 -0.01814 -0.001655 0.001203 -0.000147 +P 0.03607 0.03607 2.90775 0.001981 0.001981 -0.001017 +P 2.92802 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7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 +In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 +In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 +In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 +In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 +In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 +In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 +In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 +In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 +In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 +In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 +In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 +In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 +In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 +In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 +In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 +In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 +In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 +In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 +In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 +In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 +In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 +In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 +In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 +P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 +P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 +P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 +P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 +P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 +P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 +P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 +P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 +P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 +P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 +P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 +P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 +P 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2.9113 0.010293 0.010293 0.016119 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" +In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 +In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 +In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 +In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 +In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 +In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 +In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 +In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 +In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 +In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 +In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 +In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 +In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 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0.00677 +P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 +P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 +P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 +P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 +P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 +P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 +P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 +P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 +P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 +P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 +P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 +P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 +P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz new file mode 100644 index 0000000000..886820c87b --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/vP.xyz @@ -0,0 +1,2170 @@ +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" +In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 +In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 +In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 +In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 +In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 +In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 +In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 +In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 +In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 +In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 +In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 +In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 +In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 +In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 +In 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8.7864 14.65388 0.005194 0.005194 -0.020309 +P 8.78044 8.78044 2.94098 0.002086 0.002086 -0.004076 +P 8.77868 2.9355 8.78006 3.1e-5 2.4e-5 0.004001 +P 2.9355 8.77868 8.78006 2.4e-5 3.1e-5 0.004001 +P 14.61459 11.72216 11.70921 -0.004139 -0.008725 0.009063 +P 11.72216 14.61459 11.70921 -0.008725 -0.004139 0.009063 +P 11.72538 11.72538 14.64424 -0.003586 -0.003586 -0.012456 +P 14.59779 11.69805 5.88517 0.001332 -0.000747 0.004145 +P 11.69805 14.59779 5.88517 -0.000747 0.001332 0.004145 +P 14.5534 5.9304 11.65971 0.006787 -0.004659 0.011212 +P 11.68907 5.8956 14.59879 0.008827 -0.003656 0.005058 +P 5.9304 14.5534 11.65971 -0.004659 0.006787 0.011212 +P 5.8956 11.68907 14.59879 -0.003656 0.008827 0.005058 +P 14.60433 5.87926 5.87233 -1.3e-5 0.003306 0.00774 +P 11.71981 11.71981 2.91814 -0.002153 -0.002153 0.003856 +P 11.69532 2.96045 11.68319 0.002953 0.003832 0.004194 +P 5.87926 14.60433 5.87233 0.003306 -1.3e-5 0.00774 +P 5.85515 5.85515 14.63829 0.002328 0.002328 -0.002545 +P 2.96045 11.69532 11.68319 0.003832 0.002953 0.004194 +P 11.69933 5.87177 2.94011 0.000648 -0.00099 0.002531 +P 11.69207 2.95678 5.87511 0.000721 0.001964 0.001159 +P 5.87177 11.69933 2.94011 -0.00099 0.000648 0.002531 +P 2.95678 11.69207 5.87511 0.001964 0.000721 0.001159 +P 5.86379 2.93061 11.70312 8.1e-5 0.001445 0.000234 +P 2.93061 5.86379 11.70312 0.001445 8.1e-5 0.000234 +P 5.83177 5.83177 2.89357 0.002789 0.002789 0.003792 +P 5.84815 2.91769 5.84785 -0.00171 -0.002637 0.003272 +P 2.91769 5.84815 5.84785 -0.002637 -0.00171 0.003272 +P 14.60222 14.60222 8.79681 0.004673 0.004673 0.002548 +P 14.60257 8.8056 14.60425 0.005446 -0.006382 0.006313 +P 8.8056 14.60257 14.60425 -0.006382 0.005446 0.006313 +P 14.60469 8.78243 2.95845 0.005007 0.001662 0.001537 +P 14.5694 2.99203 8.76293 0.005166 0.004535 0.006953 +P 8.78243 14.60469 2.95845 0.001662 0.005007 0.001537 +P 8.78608 2.93258 14.62529 0.00131 0.002649 0.001864 +P 2.99203 14.5694 8.76293 0.004535 0.005166 0.006953 +P 2.93258 8.78608 14.62529 0.002649 0.00131 0.001864 +P 8.78177 2.93463 2.94138 -0.001426 -0.003535 -0.002434 +P 2.93463 8.78177 2.94138 -0.003535 -0.001426 -0.002434 +P 2.91969 2.91969 8.773 1.0e-5 1.0e-5 0.005673 +P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 +P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 +P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 +P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 +P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 +P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 +P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 +P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 +P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 +P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 +P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 +P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 +P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 +P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 +P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 +P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 +P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 +P 2.93527 14.6235 2.93334 0.000696 0.002669 0.002566 +P 2.92224 2.92224 14.6176 0.001233 0.001233 0.00425 +P 2.91599 2.91599 2.9229 0.002218 0.002218 0.004207 +P 0.00958 14.63116 11.69628 0.001112 0.001578 0.003317 +P 0.01122 11.71052 14.61904 -0.001501 -0.002229 0.004886 +P 14.63116 0.00958 11.69628 0.001578 0.001112 0.003317 +P 14.64985 11.71563 0.00302 -0.00035 -0.003237 -0.000677 +P 11.71052 0.01122 14.61904 -0.002229 -0.001501 0.004886 +P 11.71563 14.64985 0.00302 -0.003237 -0.00035 -0.000677 +P 0.00366 14.62574 5.86496 3.4e-5 0.001017 0.002514 +P 14.62574 0.00366 5.86496 0.001017 3.4e-5 0.002514 +P 17.5392 5.86668 14.61097 0.000951 4.2e-5 0.003689 +P 14.62484 5.86418 17.55835 0.002543 0.000362 0.000398 +P 0.0049 11.70297 2.94765 -0.000909 0.000526 0.000136 +P 5.86668 17.5392 14.61097 4.2e-5 0.000951 0.003689 +P 5.86418 14.62484 17.55835 0.000362 0.002543 0.000398 +P 11.70297 0.0049 2.94765 0.000526 -0.000909 0.000136 +P 17.53946 2.94802 11.68465 0.002849 0.001177 0.006908 +P 11.70082 2.94312 17.55559 0.003185 -0.001928 0.002775 +P 17.54346 5.85715 2.93318 0.002072 0.001326 0.002013 +P 2.94802 17.53946 11.68465 0.001177 0.002849 0.006908 +P 17.54702 2.93079 5.8589 0.00154 0.001074 0.004988 +P 2.94312 11.70082 17.55559 -0.001928 0.003185 0.002775 +P 5.85715 17.54346 2.93318 0.001326 0.002072 0.002013 +P 2.93079 17.54702 5.8589 0.001074 0.00154 0.004988 +P 5.85104 2.90837 17.54754 0.001357 0.001959 0.003957 +P 2.90837 5.85104 17.54754 0.001959 0.001357 0.003957 +P 17.54986 17.54986 8.77109 0.004191 0.004191 0.005459 +P 17.5471 8.78762 17.55956 0.003331 -0.003086 0.002668 +P 8.78762 17.5471 17.55956 -0.003086 0.003331 0.002668 +P 0.00369 0.00369 14.62135 0.002537 0.002537 0.004386 +P 0.01137 14.63373 17.55757 0.000866 0.001532 0.003269 +P 14.63373 0.01137 17.55757 0.001532 0.000866 0.003269 +P 17.56068 17.56068 2.92726 0.001807 0.001807 0.003714 +P 17.55312 2.92986 17.55377 0.002672 0.001704 0.004079 +P 2.92986 17.55312 17.55377 0.001704 0.002672 0.004079 diff --git a/examples/PACKAGES/pod/README.md b/examples/PACKAGES/pod/README.md index 2c6db69200..1f7714d4db 100644 --- a/examples/PACKAGES/pod/README.md +++ b/examples/PACKAGES/pod/README.md @@ -3,19 +3,36 @@ Go to `lammps` directory and build with the POD package: cd path/to/lammps - mkdir build-pod - cd build-pod + mkdir build + cd build cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake cmake --build . -### Fit a POD potential for tantalum +### Compile LAMMPS/POD with Kokkos + + cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake + +### Fit a POD potential for Tantalum Go to `lammps/examples/PACKAGES/pod/Ta` directory and run - lmp -in in.podfit + lmp -in Ta_fit.pod -See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential. +This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in Ta_mdrun.pod + +### Fit a POD potential for Indium Phosphide + +Go to `lammps/examples/PACKAGES/pod/InP` directory and run + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod ### Examples for other materials See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples) + diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md index 031698550c..a5653cc80a 100644 --- a/examples/PACKAGES/pod/Ta/README.md +++ b/examples/PACKAGES/pod/Ta/README.md @@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi Fit POD with - lmp -in in.fitpod + lmp -in Ta_fit.pod This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in in.pod + lmp -in Ta_mdrun.pod diff --git a/examples/PACKAGES/pod/Ta/Ta_centroids.pod b/examples/PACKAGES/pod/Ta/Ta_centroids.pod new file mode 100644 index 0000000000..ac74ec5bb8 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_centroids.pod @@ -0,0 +1,5 @@ +centroids: 4 +709.809117183618014 +-87.224242759325506 +290.052334466774596 +-48.651919394376264 diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod deleted file mode 120000 index ddf9c1426d..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Ta_coeff.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 5222e9e600..4166546fa1 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,124 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 123 +-3.458751 +143.517314 +-91.271784 +-21.429012 +2.598161 +1.030864 +1.223820 +-121.482397 +392.117907 +543.953048 +-816.616650 +-578.399889 +22.163370 +-43.385671 +-67.217034 +138.186103 +93.209528 +-2.637263 +3.772121 +2.911027 +-18.110203 +-9.463577 +-1.510057 +0.340007 +4.003655 +0.310931 +-0.153950 +0.030718 +-0.035877 +-0.106800 +0.019145 +0.071654 +-11.414721 +71.041854 +-12.721979 +-290.927292 +682.437227 +-714.053484 +118.446067 +-0.226263 +-6.276665 +-1.109522 +13.899872 +-34.851630 +30.942571 +-6.503493 +0.097540 +-0.129073 +-0.940310 +0.470152 +-2.447252 +1.473115 +0.325069 +0.319285 +0.009253 +-1.136040 +-0.163554 +-0.100805 +0.156693 +0.641712 +1.768564 +0.313210 +-151.538292 +83.512311 +20.267898 +-2.719152 +0.126556 +0.399734 +59.540773 +-163.812047 +309.808672 +407.033341 +-154.465736 +-16.567161 +15.092770 +-42.626942 +-41.549925 +25.919013 +3.778613 +0.438276 +0.770035 +-0.316432 +-2.478113 +0.706317 +0.306337 +0.000070 +0.024458 +-0.469368 +-0.000600 +-0.024069 +-0.032836 +0.020040 +-0.033612 +-12.034484 +35.342518 +24.023859 +492.717052 +-329.723884 +-343.939088 +-138.877619 +1.371539 +3.556454 +0.531160 +-25.622499 +12.115168 +11.612835 +4.687699 +0.173446 +0.742106 +0.198527 +-1.299577 +0.087882 +-0.017498 +-0.376770 +-0.068883 +0.002445 +0.142343 +-0.000518 +-0.046867 +-0.075770 +-0.123717 +-0.518992 +-0.384554 diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/Ta_compute.pod new file mode 100644 index 0000000000..4886c846a5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_compute.pod @@ -0,0 +1,41 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_coeff * * + +# calculate global POD descriptors and their derivatives +compute gdd all pod/gdd Ta_param.pod "" "" C C +fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +# calculate per-atom POD descriptors and their derivatives +compute ldd all pod/ldd Ta_param.pod "" "" C C +fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + + diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index 0933f3e79a..f9cbb2228e 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -3,10 +3,11 @@ file_extension xyz path_to_training_data_set "XYZ" path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 @@ -15,6 +16,5 @@ error_analysis_for_test_data_set 0 basename_for_output_files Ta # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 - +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/Ta/Ta_fit.pod b/examples/PACKAGES/pod/Ta/Ta_fit.pod new file mode 100644 index 0000000000..2c2a5e57bb --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_fit.pod @@ -0,0 +1 @@ +fitpod Ta_param.pod Ta_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod similarity index 74% rename from examples/PACKAGES/pod/Ta/in.pod rename to examples/PACKAGES/pod/Ta/Ta_mdrun.pod index 866ee40549..47fbfa483b 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 3.816 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -22,10 +22,9 @@ create_atoms 1 box mass 1 180.88 - # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta # Setup output @@ -44,4 +43,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 00c01b01a6..83e482fceb 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,22 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 -# quadratic POD potential -quadratic_pod_potential 0 diff --git a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod new file mode 100644 index 0000000000..7b4b03f8ec --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod @@ -0,0 +1,123 @@ +projection_matrix: 122 + 0.001542180493544 +-0.000208856257237 +0.004696325552750 +-0.000799660184854 +-0.008000933039354 +0.001989066009842 +0.010419332874197 +-0.004225089382829 +-0.007707874791396 +0.002363181997412 +0.000252747866160 +0.001096501878869 +0.002521274077638 +0.001255396173484 +0.000003198549918 +-0.000001703803015 +0.000842660980413 +0.000418209680165 +0.000003061593770 +-0.000001369337964 +0.000513414778155 +0.000251234560810 +0.022147135061506 +0.008240622324666 +0.000028539708383 +-0.000015268759157 +0.007398308113533 +0.002742126611657 +0.000026507655563 +-0.000012826875616 +0.004500875045773 +0.001633854036062 +0.057992487693725 +0.004399845607684 +0.000087830232758 +-0.000047234108179 +0.019371949049613 +0.001446775035292 +0.000080198873386 +-0.000042979676692 +0.011803130149159 +0.000782571344815 +0.088729781220177 +-0.033994314705254 +0.000137177658945 +-0.000074274009518 +0.029695365361865 +-0.011332825206724 +0.000122060283043 +-0.000052535526824 +0.018045534605097 +-0.006782004476568 +0.055582489447206 +0.003772200119617 +0.000646578781880 +-0.000349051715974 +0.019370224642909 +0.000987429380699 +0.000694664152378 +-0.000356051148475 +0.013204007612778 +0.000033323607623 +0.006287016338539 +0.008111146381732 +0.000002906927243 +-0.000001544021580 +0.002099132506148 +0.002704732877153 +0.000000855105209 +-0.000000451274047 +0.000003248293518 +-0.000000929359692 +0.000000915975684 +-0.000000484424474 +0.000702049548752 +0.000902292714257 +0.147508875358135 +0.163338726563794 +0.000079212466319 +-0.000042330325042 +0.049232381316120 +0.054445792877955 +0.000022808960908 +-0.000012120255771 +0.000081934712487 +-0.000032032552482 +0.000024654547920 +-0.000013125789535 +0.016452677208933 +0.018148728886563 +-0.497044625586336 +-0.272420381812816 +-0.000429694480500 +0.000231265224342 +-0.165915482385230 +-0.090716849839959 +-0.000122170385668 +0.000065489737996 +-0.000412160028824 +0.000219466272503 +-0.000132569576157 +0.000071150412013 +-0.055459064271160 +-0.030179801055923 +0.759425661897290 +-0.272348251690369 +0.000902102714429 +-0.000491276831878 +0.254142401970119 +-0.090716899722035 +0.000236933162140 +-0.000128609542277 +0.000862208110144 +-0.000338899866819 +0.000269952453949 +-0.000146573630517 +0.085350180561593 +-0.030206193610594 +0.022754383713675 +0.041585035581713 +0.176911302470102 +0.311330589561799 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index ff9704ce8a..9d2f209c1f 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 - 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 - 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 - 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 - 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 - 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 - 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 - 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 - 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 + config # atoms volume energy DFT energy energy error force DFT force force error + 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 + 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 + 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 + 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 + 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 + 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 + 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 + 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 + 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 # Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 - 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 - 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 - 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 - 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 - 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 - 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 - 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 - 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 + config # atoms volume energy DFT energy energy error force DFT force force error + 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 + 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 + 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 + 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 + 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 + 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 + 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 + 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 + 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 # Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 - 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 - 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 - 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 - 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 - 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 - 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 - 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 - 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 + config # atoms volume energy DFT energy energy error force DFT force force error + 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 + 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 + 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 + 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 + 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 + 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 + 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 + 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 + 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 # Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 - 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 - 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 - 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 - 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 - 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 - 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 - 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 - 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 - 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 - 38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05 - 39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05 - 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 - 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 - 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 - 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 - 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 - 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 - 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 - 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 - 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 - 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 - 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 - 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 - 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 - 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 - 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 - 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 - 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 - 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 - 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 - 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 - 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 - 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 - 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 - 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 - 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 - 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 - 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 - 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 - 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 - 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 - 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 - 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 - 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 - 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 - 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 - 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 - 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 - 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 - 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 - 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 - 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 - 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 - 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 - 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 - 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 - 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 - 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 - 87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05 - 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06 - 89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05 - 90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06 - 91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05 - 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06 - 93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05 - 94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05 - 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06 - 96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07 - 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06 - 98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05 - 99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05 - 100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06 - 101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06 - 102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05 - 103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06 - 104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06 - 105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05 - 106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05 - 107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05 - 108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05 - 109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06 - 110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05 - 111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05 - 112 2 -23.68440001 -23.689025 0.002312496017 6.723949094e-07 0 2.648676661e-07 - 113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07 - 114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05 - 115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06 - 116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06 - 117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05 - 118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05 - 119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05 - 120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05 - 121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06 - 122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07 - 123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06 - 124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05 - 125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05 - 126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06 - 127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05 + config # atoms volume energy DFT energy energy error force DFT force force error + 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 + 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 + 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 + 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 + 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 + 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 + 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 + 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 + 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 + 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 + 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 + 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 + 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 + 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 + 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 + 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 + 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 + 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 + 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 + 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 + 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 + 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 + 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 + 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 + 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 + 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 + 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 + 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 + 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 + 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 + 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 + 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 + 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 + 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 + 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 + 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 + 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 + 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 + 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 + 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 + 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 + 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 + 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 + 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 + 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 + 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 + 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 + 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 + 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 + 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 + 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 + 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 + 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 + 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 + 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 + 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 + 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 + 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 + 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 + 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 + 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 + 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 + 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 + 91 2 36.53215524 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0.0006109402589 1.351319675e-05 + 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 + 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 + 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 + 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 + 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 + 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 + 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 + 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 + 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 + 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 + 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 + 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 + 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 + 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 + 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 + 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 + 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 + 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 + 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 + 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 + 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 + 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 + 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 + 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 + 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 + 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 + 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 # Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237 - 129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675 - 130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174 - 131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909 - 132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882 - 133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174 - 134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771 - 135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015 - 136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554 - 137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557 - 138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 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0.0001347351709 + 208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284 + 209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05 + 210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208 + 211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817 + 212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315 + 213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741 + 214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292 + 215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 6.793294444e-05 + 216 4 74.2021224 -46.43735216 -46.438768 0.0003539605952 0.0007712639686 0.001098285027 9.728403498e-05 + 217 4 74.20389194 -46.43749365 -46.440254 0.0006900865379 0.0004068582767 0.0006069892915 7.165751162e-05 + 218 4 73.66782167 -46.42720704 -46.42286 0.001086758928 0.0004342488188 0.0007365242698 8.630537062e-05 + 219 4 73.46349993 -46.42118113 -46.418078 0.0007757822236 0.001078687661 0.002028412187 0.0002554635547 + 220 4 74.30307454 -46.43870444 -46.440513 0.0004521389732 0.0006607605594 0.001158189967 0.0001481729511 + 221 4 73.21819832 -46.41381896 -46.409824 0.000998741091 0.0007907537894 0.001759573812 0.0002332345195 + 222 4 74.35772636 -46.43958444 -46.440329 0.0001861393873 0.0005177035013 0.0009534044263 0.0001042756811 + 223 4 74.17615527 -46.43673902 -46.43773 0.0002477446805 0.0005662970434 0.000926180328 8.78045986e-05 + 224 4 73.43860935 -46.42072648 -46.416525 0.00105037112 0.0006307891456 0.0007573664899 4.810902154e-05 + 225 4 74.31356506 -46.43899519 -46.440293 0.000324453316 0.0006547395537 0.0007725386722 2.822832849e-05 + 226 4 74.25452523 -46.43854503 -46.43839 3.875707844e-05 0.0005304363564 0.0005612022808 1.336940357e-05 + 227 4 74.27331932 -46.43923882 -46.438916 8.070513634e-05 0.0006578017222 0.001650878554 0.0002261574901 # GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 - 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 - 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 - 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 - 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 - 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 - 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 - 235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543 - 236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675 - 237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416 - 238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817 - 239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377 - 240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199 - 241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105 - 242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488 - 243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507 - 244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916 - 245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879 - 246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247 - 247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416 - 248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355 - 249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015 + config # atoms volume energy DFT energy energy error force DFT force force error + 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 + 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 + 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 + 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 + 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 + 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 + 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 + 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 + 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 + 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 + 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 + 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 + 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 + 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 + 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 + 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 + 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 + 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 + 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 + 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 + 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 + 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 # GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 - 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 - 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 - 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 - 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 - 255 30 -346.7938009 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267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 - 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 - 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 - 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 - 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 + config # atoms volume energy DFT energy energy error force DFT force force error + 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 + 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 + 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 + 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 + 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 + 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 + 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 + 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 + 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 + 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 + 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 + 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 + 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 + 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 + 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 + 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 + 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 + 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 + 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 + 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 + 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 + 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 # Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142 - 273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492 - 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 + config # atoms volume energy DFT energy energy error force DFT force force error + 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 + 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 + 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 # Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 - 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 - 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 - 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 - 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 - 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 - 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 + config # atoms volume energy DFT energy energy error force DFT force force error + 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 + 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 + 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 + 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 + 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 + 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 + 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 # Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 - 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 - 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 - 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 - 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 - 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 - 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 - 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 - 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 - 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 - 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 - 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 - 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 - 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 - 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 - 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 - 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 - 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 - 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 - 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 - 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 - 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 - 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 - 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 - 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 - 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 - 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 - 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 - 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 - 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 + config # atoms volume energy DFT energy energy error force DFT force force error + 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 + 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 + 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 + 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 + 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 + 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 + 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 + 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 + 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 + 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 + 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 + 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 + 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 + 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 + 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 + 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 + 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 + 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 + 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 + 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 + 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 + 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 + 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 + 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 + 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 + 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 + 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 + 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 + 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 + 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 # Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 - 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 - 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 - 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 - 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 - 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 - 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 - 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 - 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 - 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 - 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 - 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 - 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 - 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 - 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 - 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 - 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 - 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 - 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 - 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 - 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 + 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 + 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 + 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 + 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 + 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 + 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 + 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 + 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 + 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 + 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 + 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 + 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 + 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 + 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 + 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 + 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 + 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 + 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 + 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 + 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 # Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 - 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 - 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 - 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 - 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 - 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 - 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 - 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 - 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 - 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 - 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 - 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 - 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 - 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 - 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 - 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 - 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 - 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 - 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 - 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 - 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 - 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 - 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 - 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 - 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 - 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 - 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 - 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 - 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 - 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 - 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 + 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 + 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 + 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 + 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 + 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 + 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 + 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 + 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 + 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 + 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 + 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 + 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 + 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 + 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 + 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 + 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 + 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 + 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 + 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 + 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 + 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 + 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 + 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 + 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 + 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 + 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 + 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 + 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 + 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 + 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 39b7af3723..5091938cec 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 +Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 +Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 +Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 +Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 +GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 +GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 +Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 +Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 +Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.001918 0.003222 0.064003 0.118266 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index fa625116f3..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 18c7775bd7..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 deleted file mode 100644 index e7c52bfd13..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms - -Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 -Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 -Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 -Other | | 0.0001254 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 deleted file mode 100644 index 8d3496f563..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms - -Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s -98.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 -Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 -Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 -Other | | 0.0009598 | | | 0.22 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat new file mode 100644 index 0000000000..90e8d11e27 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix gdd +# TimeStep Number-of-rows +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat new file mode 100644 index 0000000000..9b8bcb4be4 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix ldd +# TimeStep Number-of-rows +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod deleted file mode 100644 index de76b2e90e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ /dev/null @@ -1,183 +0,0 @@ -POD_coefficients: 182 --4.35182 -3.57837 -2.25497 -4.84612 --2.06319 --1.17070 --0.23842 -9.17160 -36.02366 -16.65304 --141.18403 -37.17722 -0.46028 --9.76148 --0.03681 -15.64520 -2.29791 -0.02143 -2.69735 --0.35336 -0.51108 --2.36290 -0.18617 --0.13079 -1.02666 -0.21514 -0.08075 --0.28347 --0.45059 --0.24762 --1.13671 --0.30577 -0.60504 -0.31285 --0.10639 --0.06957 -0.21961 --0.10426 -0.80318 --11.41460 --10.26102 --0.03887 --18.86071 --4.47372 --1.76858 --0.92503 -0.42654 -0.35849 -0.56611 --0.79354 -5.65136 -8.75283 --6.22283 --4.34623 -10.20031 -6.53360 -7.16688 -2.19236 -5.90789 -3.52173 -7.97264 -0.21104 --0.01015 -0.01023 -0.03088 -0.10222 -0.05366 --0.08037 --3.17612 --3.45669 --0.79282 --2.38323 --0.69797 --1.44780 --0.03351 --0.05645 -0.01901 --0.01923 -0.05401 --0.02095 -1.45651 -1.58812 -1.41188 -2.18122 -3.04893 -1.09294 -3.03781 -1.07249 -0.50262 -0.81150 -0.35997 -0.64602 --0.04245 -0.00113 --0.02894 -0.04382 --0.06556 -0.00052 -4.67541 -0.11812 -1.52428 --0.17075 -0.20231 -0.36857 -0.61744 -0.20190 --0.00816 -0.16194 --0.12948 --0.02136 --2.19271 -0.62510 -0.20030 --0.27621 --0.58116 --0.21792 --1.82295 --0.32166 --0.64550 --0.11580 --0.02438 --0.08057 -0.19538 -0.04119 -0.00323 -0.06530 --0.02547 --0.01404 -0.22336 --0.48191 --0.10715 --0.25685 --0.65069 --0.31428 --0.06947 -0.11924 -0.05467 -0.12105 --0.03980 --0.00295 --2.14413 -0.82345 -0.23083 --0.24925 --0.36678 --0.16709 -1.20410 --0.47756 --0.11104 -0.09587 -0.03722 -0.00309 --0.29879 --0.06463 --0.10236 --0.02276 --0.06012 --0.02985 -12.06876 --3.39995 -0.85590 --0.77481 --1.13392 --0.40511 --0.08005 --0.07162 --0.05978 --0.02407 --0.06031 --0.02307 --10.24105 -2.49356 --1.14052 -0.70453 -0.99988 -0.33862 -2.43469 --1.16557 --0.23708 -0.03482 --0.05280 --0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod deleted file mode 100644 index adfe772d10..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod +++ /dev/null @@ -1,33 +0,0 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 - -# one-body potential -onebody 1 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 - -# four-body linear SNAP potential -fourbody_snap_twojmax 0 - -# quadratic POD potential -quadratic_pod_potential 1 - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod deleted file mode 100644 index b87f585e66..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ /dev/null @@ -1,387 +0,0 @@ -# Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 - 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 - 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 - 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 - 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 - 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 - 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 - 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 - 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 -# Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 - 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 - 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 - 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 - 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 - 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 - 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 - 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 - 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 -# Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 - 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 - 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 - 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 - 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 - 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 - 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 - 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 - 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 -# Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07 - 29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06 - 30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06 - 31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07 - 32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07 - 33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07 - 34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06 - 35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06 - 36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07 - 37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07 - 38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07 - 39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06 - 40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06 - 41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07 - 42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06 - 43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07 - 44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06 - 45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07 - 46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07 - 47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06 - 48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06 - 49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06 - 50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06 - 51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07 - 52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06 - 53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06 - 54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06 - 55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07 - 56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07 - 57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06 - 58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07 - 59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07 - 60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07 - 61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06 - 62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06 - 63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06 - 64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07 - 65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07 - 66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06 - 67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06 - 68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06 - 69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06 - 70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07 - 71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07 - 72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06 - 73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06 - 74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07 - 75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07 - 76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07 - 77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06 - 78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06 - 79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06 - 80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07 - 81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07 - 82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07 - 83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06 - 84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06 - 85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06 - 86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06 - 87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06 - 88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06 - 89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06 - 90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07 - 91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07 - 92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07 - 93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06 - 94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06 - 95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06 - 96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07 - 97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07 - 98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06 - 99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06 - 100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07 - 101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06 - 102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07 - 103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06 - 104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07 - 105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06 - 106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06 - 107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07 - 108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06 - 109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07 - 110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06 - 111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07 - 112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07 - 113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07 - 114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06 - 115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07 - 116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07 - 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 - 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 - 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 - 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 - 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 - 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 - 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 - 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 - 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 - 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 - 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 -# Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791 - 129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515 - 130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05 - 131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05 - 132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05 - 133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05 - 134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518 - 135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366 - 136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712 - 137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05 - 138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05 - 139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988 - 140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05 - 141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05 - 142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112 - 143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938 - 144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05 - 145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05 - 146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05 - 147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204 - 148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05 - 149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421 - 150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05 - 151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834 - 152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05 - 153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331 - 154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222 - 155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464 - 156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461 - 157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05 - 158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05 - 159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868 - 160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709 - 161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05 - 162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876 - 163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05 - 164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05 - 165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05 - 166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563 - 167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933 - 168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 0.0001039537827 - 169 4 -46.42584101 -46.428287 0.0006114968909 0.001286554794 0.001277000392 3.606396056e-05 - 170 4 -46.42254993 -46.424584 0.000508517271 0.0007166928246 0.0008032957114 3.058246984e-05 - 171 4 -46.41053526 -46.413045 0.0006274344802 0.001077488731 0.001248322074 4.395073797e-05 - 172 4 -46.43440112 -46.436994 0.0006482191497 0.0009567631962 0.001331939188 0.0001491134491 - 173 4 -46.44377744 -46.443604 4.335911262e-05 0.0009956173287 0.001177046303 8.761456142e-05 - 174 4 -46.44028269 -46.439718 0.0001411716593 9.067044161e-07 0 2.475504855e-07 - 175 4 -46.43723548 -46.435527 0.0004271206705 0.001133620344 0.0009338393866 8.014312499e-05 - 176 4 -46.43396161 -46.434787 0.0002063465503 0.001150111339 0.00117329195 4.934565354e-05 - 177 4 -46.43612253 -46.434929 0.0002983823621 0.001267526966 0.001349491756 5.093502218e-05 - 178 4 -46.42638491 -46.426499 2.852244117e-05 0.001164859691 0.001248937949 4.347949244e-05 - 179 4 -46.43717201 -46.437025 3.675245971e-05 0.0007725496777 0.000938418883 6.831038049e-05 - 180 4 -46.4281895 -46.428937 0.0001868757356 0.001151243959 0.001286352984 4.994282406e-05 - 181 4 -46.44116364 -46.442516 0.0003380892793 0.0007032387465 0.00094855469 0.0001088604201 - 182 4 -46.42978258 -46.428736 0.0002616440103 0.001009629916 0.001424321593 0.0001089615662 - 183 4 -46.43305551 -46.433359 7.587361447e-05 0.001156682853 0.001276381604 4.128766832e-05 - 184 4 -46.44006475 -46.438799 0.0003164382753 0.0007752996065 0.0008186940821 3.548756745e-05 - 185 4 -46.44169053 -46.441993 7.561864672e-05 0.0008970969052 0.001887735151 0.0002223397932 - 186 4 -46.43727222 -46.439033 0.0004401954936 0.0007708721088 0.000821568013 4.107007018e-05 - 187 4 -46.43632517 -46.436967 0.0001604574289 0.001052390296 0.001482323514 0.0001388091482 - 188 4 -46.42718259 -46.427245 1.560352526e-05 0.001072419721 0.001293885621 7.709435507e-05 - 189 4 -46.43874841 -46.438046 0.0001756024201 0.001260671216 0.001627288542 0.0001002074435 - 190 4 -46.41877429 -46.420083 0.0003271768634 0.00142160315 0.002395244873 0.0003233098312 - 191 4 -46.44621445 -46.445247 0.0002418615665 0.0009904374428 0.001219330964 5.687306262e-05 - 192 4 -46.44511464 -46.446044 0.0002323410927 0.0008790838348 0.001305329077 0.0001107509197 - 193 4 -46.43564394 -46.434472 0.0002929851777 0.000890378693 0.0008323340675 4.743679034e-05 - 194 4 -46.44317175 -46.44458 0.0003520619573 0.0007034014662 0.0009744208536 5.172015881e-05 - 195 4 -46.44087095 -46.441776 0.0002262624122 0.00113922313 0.001339231869 8.765052415e-05 - 196 4 -46.43719326 -46.436389 0.0002010659177 0.001277508928 0.001786741168 0.0001303767454 - 197 4 -46.44563996 -46.446416 0.0001940097871 0.0007007387602 0.0006588778339 5.645487424e-05 - 198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832 - 199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05 - 200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887 - 201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05 - 202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029 - 203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143 - 204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174 - 205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819 - 206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193 - 207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05 - 208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499 - 209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05 - 210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05 - 211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619 - 212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05 - 213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718 - 214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192 - 215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05 - 216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05 - 217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 - 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 - 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 - 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 - 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 - 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 - 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 - 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 - 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 - 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 - 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 -# GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 - 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 - 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 - 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 - 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 - 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 - 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 - 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 - 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 - 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 - 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 - 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 - 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 - 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 - 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 - 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 - 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 - 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 - 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 - 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 - 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 - 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 -# GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 - 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 - 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 - 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 - 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 - 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 - 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 - 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 - 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 - 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 - 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 - 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 - 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 - 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 - 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 - 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 - 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 - 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 - 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 - 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 - 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 - 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 -# Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 - 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 - 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 -# Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 - 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 - 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 - 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 - 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 - 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 - 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 -# Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 - 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 - 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 - 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 - 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 - 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 - 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 - 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 - 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 - 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 - 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 - 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 - 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 - 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 - 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 - 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 - 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 - 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 - 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 - 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 - 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 - 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 - 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 - 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 - 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 - 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 - 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 - 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 - 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 - 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 -# Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 - 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 - 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 - 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 - 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 - 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 - 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 - 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 - 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 - 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 - 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 - 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 - 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 - 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 - 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 - 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 - 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 - 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 - 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 - 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 - 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 -# Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 - 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 - 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 - 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 - 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 - 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 - 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 - 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 - 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 - 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 - 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 - 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 - 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 - 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 - 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 - 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 - 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 - 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 - 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 - 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 - 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 - 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 - 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 - 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 - 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 - 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 - 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 - 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 - 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 - 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 - 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod deleted file mode 100644 index b375be15d6..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ /dev/null @@ -1,20 +0,0 @@ -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index 751bb0ffd8..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 6de2055d56..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 deleted file mode 100644 index 08b43e2262..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms - -Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 -Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 -Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 -Other | | 0.0001446 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 deleted file mode 100644 index d94755ed0e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms - -Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 -Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 -Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 -Other | | 0.0007341 | | | 0.17 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 4f97b05980..2f56ccd8da 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -62,11 +62,11 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff true4BodyDesc = 1; ns = nbesselpars*besseldegree + inversedegree; Njmax = 100; - nrbf2 = 6; - nrbf3 = 5; + nrbf2 = 8; + nrbf3 = 6; nrbf4 = 4; nabf3 = 5; - nabf4 = 4; + nabf4 = 3; nrbf23 = 0; nabf23 = 0; nrbf33 = 0; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 930843dc51..089b55d318 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -242,7 +242,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, auto keywd = words[0]; if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); + error->one(FLERR,"Improper POD data file.", utils::getsyserror()); // settings for fitting weights @@ -622,7 +622,8 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum); } - if (data.data_files.size() < 1) error->all(FLERR, "Cannot fit potential without data files"); + if (data.data_files.size() < 1) + error->all(FLERR, "Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file."); int n = data.num_config_sum; memory->create(data.lattice, 9*n, "fitpod:lattice");